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1-(o-Tolyl)-1H-imidazole-2-thiol - ≥95%, high purity , CAS No.25372-14-9
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Imidazoles
Intermediate Tree Nodes
Substituted imidazoles
Direct Parent
Phenylimidazoles
Alternative Parents
Toluenes N-substituted imidazoles Imidazolethiones Heteroaromatic compounds Thioureas Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
1-phenylimidazole - Toluene - Benzenoid - N-substituted imidazole - Imidazole-2-thione - Monocyclic benzene moiety - Heteroaromatic compound - Thiourea - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
3-(2-methylphenyl)-1H-imidazole-2-thione
INCHI
InChI=1S/C10H10N2S/c1-8-4-2-3-5-9(8)12-7-6-11-10(12)13/h2-7H,1H3,(H,11,13)
InChIKey
OCZKBYRAKWKTEU-UHFFFAOYSA-N
Smiles
CC1=CC=CC=C1N2C=CNC2=S
Isomeric SMILES
CC1=CC=CC=C1N2C=CNC2=S
PubChem CID
4961771
Molecular Weight
190.27
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
190.270 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
1
Exact Mass
190.056 Da
Monoisotopic Mass
190.056 Da
Topological Polar Surface Area
47.400 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
237.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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