Ethylenethiourea
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Basic Info
| Common Name | Ethylenethiourea(F05414) |
| 2D Structure | |
| Description | Ethylenethiourea is an organosulfur compound. It is an example of an N-substituted thiourea. This compound is be synthesized by treating ethylenediamine with carbon disulfide. |
| FRCD ID | F05414 |
| CAS Number | 96-45-7 |
| PubChem CID | 2723650 |
| Formula | C3H6N2S |
| IUPAC Name | imidazolidine-2-thione |
| InChI Key | PDQAZBWRQCGBEV-UHFFFAOYSA-N |
| InChI | InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) |
| Canonical SMILES | C1CNC(=S)N1 |
| Isomeric SMILES | C1CNC(=S)N1 |
| Synonyms |
ETHYLENE THIOUREA
2-Imidazolidinethione
imidazolidine-2-thione
Ethylenethiourea
96-45-7
2-Mercaptoimidazoline
N,N'-Ethylenethiourea
Imidazolidinethione
Mercazin I
Warecure C
|
| Classifies |
Pollutant
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Azolidines |
| Subclass | Imidazolidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Imidazolidines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Imidazolidine - Thiourea - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as imidazolidines. These are organic compounds containing an imidazolidine ring, which is a saturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only single bonds. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.155 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 63.2 |
| Monoisotopic Mass | 102.025 |
| Exact Mass | 102.025 |
| XLogP | -0.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9493 |
| Human Intestinal Absorption | HIA+ | 0.5082 |
| Caco-2 Permeability | Caco2- | 0.5181 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9440 |
| Non-inhibitor | 0.9951 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6141 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6804 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8726 |
| CYP450 2D6 Substrate | Non-substrate | 0.7219 |
| CYP450 3A4 Substrate | Non-substrate | 0.8007 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6332 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6968 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.5266 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6330 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6674 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9154 |
| Non-inhibitor | 0.9214 | |
| AMES Toxicity | AMES toxic | 0.9108 |
| Carcinogens | Non-carcinogens | 0.9564 |
| Fish Toxicity | High FHMT | 0.5859 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8189 |
| Honey Bee Toxicity | Low HBT | 0.5377 |
| Biodegradation | Not ready biodegradable | 0.9319 |
| Acute Oral Toxicity | III | 0.8060 |
| Carcinogenicity (Three-class) | Danger | 0.7463 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7724 | LogS |
| Caco-2 Permeability | 0.9373 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7774 | LD50, mol/kg |
| Fish Toxicity | 2.6993 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5409 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Rapid determination of polar pesticides and plant growth regulators in fruits andvegetables by liquid chromatography/tandem mass spectrometry. | J Environ Sci Health B | 2018 May 22:1-10 | 29787687 |
| Iodine nutritional status and thyroid effects of exposure toethylenebisdithiocarbamates. | Environ Res | 2017 Apr | 28073049 |
| Effects of hydrochemistry variables on the half-life of mancozeb and on thehazard index associated to the sum of mancozeb and ethylenethiourea. | Environ Res | 2017 Apr | 28110212 |
| Phytoremediation of groundwater contaminated with pesticides using short-rotationwillow crops: A case study of an apple orchard. | Int J Phytoremediation | 2016 Nov | 27196962 |
| Combined determination and confirmation of ethylenethiourea and propylenethiourearesidues in fruits at low levels of detection. | Food Chem | 2014 Feb 15 | 24128576 |
| High-throughput method for the analysis of ethylenethiourea with direct injectionof hydrolysed urine using online on-column extraction liquid chromatography andtriple quadrupole mass spectrometry. | J Chromatogr B Analyt Technol Biomed Life Sci | 2013 Sep 1 | 23896430 |
| Reproductive toxicity and thyroid effects in Sprague Dawley rats exposed to lowdoses of ethylenethiourea. | Food Chem Toxicol | 2013 Sep | 23774258 |
| Kinetic and thermodynamic investigation of mancozeb degradation in tomato homogenate during thermal processing. | J Sci Food Agric | 2012 Feb | 21953177 |
| Effect of household and industrial processing on the levels of pesticide residuesand degradation products in melons. | Food Addit Contam Part A Chem Anal Control Expo Risk Assess | 2012 | 22489844 |
| Soil and water pollution in a banana production region in tropical Mexico. | Bull Environ Contam Toxicol | 2010 Oct | 20734023 |
| Liquid chromatographic analysis of maneb and its main degradation product,ethylenethiouera, in fruit juice. | Food Addit Contam Part A Chem Anal Control Expo Risk Assess | 2008Aug | 18608508 |
| Determination of ethylenethiourea (ETU) and propylenethiourea (PTU) in foods byhigh performance liquid chromatography-atmospheric pressure chemicalionisation-medium-resolution mass spectrometry. | Food Addit Contam | 2005 Mar | 16019792 |
| Twenty-four-hour urinary excretion of ten pesticide metabolites in healthy adultsin two different areas of Italy (Florence and Ragusa). | Sci Total Environ | 2004 Oct 1 | 15336892 |
| Stability of the dithiocarbamate pesticide maneb in tomato homogenates during cold storage and thermal processing. | Food Addit Contam | 2004 Nov | 15764337 |
| Kinetics of maneb degradation during thermal treatment of tomatoes. | J Agric Food Chem | 2004 Mar 10 | 14995123 |
| Determination of degradation products and pathways of mancozeb andethylenethiourea (ETU) in solutions due to ozone and chlorine dioxide treatments. | J Agric Food Chem | 2003 Feb 26 | 12590479 |
| Chlorine and chlorine dioxide treatment to reduce or remove EBDCs and ETUresidues in a solution. | J Agric Food Chem | 2002 Jul 31 | 12137506 |
| Ozone and hydrogen peroxyacetic acid treatment to reduce or remove EBDCs and ETU residues in a solution. | J Agric Food Chem | 2001 Nov | 11714379 |
| Postharvest treatments for the reduction of mancozeb in fresh apples. | J Agric Food Chem | 2001 Jun | 11410019 |
| Toxicity study of a rubber antioxidant, 2-mercaptobenzimidazole, by repeated oral administration to rats. | J Toxicol Sci | 1998 Feb | 9513921 |
Targets
- General Function:
- Transferase activity
- Specific Function:
- Synthesizes the second messagers cyclic ADP-ribose and nicotinate-adenine dinucleotide phosphate, the former a second messenger for glucose-induced insulin secretion. Also has cADPr hydrolase activity. Also moonlights as a receptor in cells of the immune system.
- Gene Name:
- CD38
- Uniprot ID:
- P28907
- Molecular Weight:
- 34328.145 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Urokinase plasminogen activator receptor activity
- Specific Function:
- Acts as a receptor for urokinase plasminogen activator. Plays a role in localizing and promoting plasmin formation. Mediates the proteolysis-independent signal transduction activation effects of U-PA. It is subject to negative-feedback regulation by U-PA which cleaves it into an inactive form.
- Gene Name:
- PLAUR
- Uniprot ID:
- Q03405
- Molecular Weight:
- 36977.62 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]