3-METHYLTHIOPROPYL ISOTHIOCYANATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-METHYLTHIOPROPYL ISOTHIOCYANATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 505-79-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62351 |
| IUPAC Name | 1-isothiocyanato-3-methylsulfanylpropane |
| InChI | InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3 |
| InChI Key | LDKSCZJUIURGMW-UHFFFAOYSA-N |
| Canonical SMILES | CSCCCN=C=S |
| Molecular Formula | C5H9NS2 |
| Wikipedia | iberverin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 147.254 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 86.4 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i A A B g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H A Q A A A A A C A D F Q A S C A A I A A A g k A A A A B A A A A A A A A B A A A A A A A A A A A A A g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 69.8 |
| Monoisotopic Mass | 147.018 |
| Exact Mass | 147.018 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9745 |
| Human Intestinal Absorption | HIA+ | 0.8317 |
| Caco-2 Permeability | Caco2+ | 0.6427 |
| P-glycoprotein Substrate | Non-substrate | 0.6419 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8418 |
| Non-inhibitor | 0.9350 | |
| Renal Organic Cation Transporter | Inhibitor | 0.6083 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7787 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8031 |
| CYP450 2D6 Substrate | Non-substrate | 0.6247 |
| CYP450 3A4 Substrate | Non-substrate | 0.6583 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5765 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8980 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8820 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8317 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9764 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9363 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7101 |
| Non-inhibitor | 0.8592 | |
| AMES Toxicity | AMES toxic | 0.5991 |
| Carcinogens | Non-carcinogens | 0.5863 |
| Fish Toxicity | Low FHMT | 0.7030 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6613 |
| Honey Bee Toxicity | High HBT | 0.6282 |
| Biodegradation | Not ready biodegradable | 0.9794 |
| Acute Oral Toxicity | II | 0.5340 |
| Carcinogenicity (Three-class) | Non-required | 0.6256 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3799 | LogS |
| Caco-2 Permeability | 1.3327 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.8635 | LD50, mol/kg |
| Fish Toxicity | 2.2210 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9146 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Isothiocyanates |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isothiocyanates |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Isothiocyanate - Dialkylthioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. |
From ClassyFire