2-MERCAPTOTHIAZOLINE
General Information
| Mainterm | 2-MERCAPTOTHIAZOLINE |
| CAS Reg.No.(or other ID) | 96-53-7 |
| Regnum |
177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 2723699 |
| IUPAC Name | 1,3-thiazolidine-2-thione |
| InChI | InChI=1S/C3H5NS2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5) |
| InChI Key | WGJCBBASTRWVJL-UHFFFAOYSA-N |
| Canonical SMILES | C1CSC(=S)N1 |
| Molecular Formula | C3H5NS2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 119.2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 71.2 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B C A A B g A A A A A A A A A A A A A A A A A W 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 Q A A A A A A D F Q A S A A A L A A A g E A A A A A A A A A A B A A B k A A I A I A A A A A A A A A A A A A A A A E 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 | 69.4 |
| Monoisotopic Mass | 118.986 |
| Exact Mass | 118.986 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| Compound Is Canonicalized | True |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9888 |
| Human Intestinal Absorption | HIA+ | 0.9459 |
| Caco-2 Permeability | Caco2+ | 0.5290 |
| P-glycoprotein Substrate | Non-substrate | 0.7362 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9107 |
| Non-inhibitor | 0.9803 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5586 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8218 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8826 |
| CYP450 2D6 Substrate | Non-substrate | 0.7010 |
| CYP450 3A4 Substrate | Non-substrate | 0.7595 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8470 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8042 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6357 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5202 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9600 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6639 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9200 |
| Non-inhibitor | 0.9495 | |
| AMES Toxicity | AMES toxic | 0.7112 |
| Carcinogens | Non-carcinogens | 0.9418 |
| Fish Toxicity | Low FHMT | 0.7396 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7200 |
| Honey Bee Toxicity | High HBT | 0.6065 |
| Biodegradation | Not ready biodegradable | 0.8584 |
| Acute Oral Toxicity | II | 0.7255 |
| Carcinogenicity (Three-class) | Danger | 0.4913 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9481 | LogS |
| Caco-2 Permeability | 1.5898 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6304 | LD50, mol/kg |
| Fish Toxicity | 2.5464 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4501 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azolidines |
| Subclass | Thiazolidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiazolidinethiones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Thiazolidinethione - Cyclic dithiocarbamic acid ester - Dithiocarbamic acid ester - 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 thiazolidinethiones. These are heterocyclic compounds containing a thiazolidinethione ring which bears one thioketone group. |
From ClassyFire