4-(2-mercapto-1-methyl-1H-imidazol-4-yl)phenol , CAS No.74730-81-7

CAS: 74730-81-7 Cat. No.: M1023795 PubChem CID: 5311971

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C=C(NC1=S)C2=CC=C(C=C2)O
• IUPAC Name: 5-(4-hydroxyphenyl)-3-methyl-1H-imidazole-2-thione
• InChIKey: SZAQUCLSYQQHBS-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2OS/c1-12-6-9(11-10(12)14)7-2-4-8(13)5-3-7/h2-6,13H,1H3,(H,11,14)
• Isomeric SMILES: CN1C=C(NC1=S)C2=CC=C(C=C2)O
• PubChem CID: 5311971

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids N-substituted imidazoles Imidazolethiones Benzene and substituted derivatives Heteroaromatic compounds Thioureas Azacyclic compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylimidazole - 4-phenylimidazole - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Imidazole-2-thione - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Thiourea - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 206.270 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 206.051 Da
• Monoisotopic Mass: 206.051 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 269.000
• 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