AMITHIOZONE
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Basic Info
| Common Name | AMITHIOZONE(F01496) |
| 2D Structure | |
| FRCD ID | F01496 |
| CAS Number | 104-06-3 |
| PubChem CID | 9568512 |
| Formula | C10H12N4OS |
| IUPAC Name | N-[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenyl]acetamide |
| InChI Key | SRVJKTDHMYAMHA-WUXMJOGZSA-N |
| InChI | InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6+ |
| Canonical SMILES | CC(=O)NC1=CC=C(C=C1)C=NNC(=S)N |
| Isomeric SMILES | CC(=O)NC1=CC=C(C=C1)/C=N/NC(=S)N |
| Synonyms |
Thioacetazone
Thiacetazone
AMITHIOZONE
Ambathizon
Benzothiozane
Conteben
104-06-3
Benzothiozon
Benthiozone
Parazone
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 16:49 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Anilides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acetanilides |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Acetanilide - N-acetylarylamine - N-arylamide - Thiosemicarbazone - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 236.293 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 285 |
| Monoisotopic Mass | 236.073 |
| Exact Mass | 236.073 |
| XLogP | 1 |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9483 |
| Human Intestinal Absorption | HIA+ | 0.9074 |
| Caco-2 Permeability | Caco2- | 0.5290 |
| P-glycoprotein Substrate | Non-substrate | 0.7891 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9270 |
| Non-inhibitor | 0.9899 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8875 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7246 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7691 |
| CYP450 2D6 Substrate | Non-substrate | 0.8431 |
| CYP450 3A4 Substrate | Non-substrate | 0.7448 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6903 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6248 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9547 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7863 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9118 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6063 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9741 |
| Non-inhibitor | 0.9564 | |
| AMES Toxicity | AMES toxic | 0.5285 |
| Carcinogens | Non-carcinogens | 0.5664 |
| Fish Toxicity | High FHMT | 0.9305 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9756 |
| Honey Bee Toxicity | Low HBT | 0.7142 |
| Biodegradation | Not ready biodegradable | 0.9973 |
| Acute Oral Toxicity | III | 0.4466 |
| Carcinogenicity (Three-class) | Non-required | 0.5164 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4693 | LogS |
| Caco-2 Permeability | 0.8975 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.0701 | LD50, mol/kg |
| Fish Toxicity | 1.9839 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1498 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Coordination of different ligands to copper(II) and cobalt(III) metal centersenhances Zika virus and dengue virus loads in both arthropod cells and humankeratinocytes. | Biochim Biophys Acta | 2018 Jan | 29030319 |
| Thiosemicarbazone scaffold for the design of antifungal and antiaflatoxigenicagents: evaluation of ligands and related copper complexes. | Sci Rep | 2017 Sep 11 | 28894265 |
| Novel inhibitors of tyrosinase produced by the 4-substitution of TCT. | Food Chem | 2017 Apr 15 | 27979126 |
| Beyond Metal-Hydrides: Non-Transition-Metal and Metal-Free Ligand-CenteredElectrocatalytic Hydrogen Evolution and Hydrogen Oxidation. | J Am Chem Soc | 2016 Jun 29 | 27326672 |
| Iron chelators with topoisomerase-inhibitory activity and their anticancerapplications. | Antioxid Redox Signal | 2013 Mar 10 | 22900902 |