5-(4-chlorophenyl)-1-methyl-1H-imidazole-2-thiol - ≥97% , CAS No.17452-31-2

CAS: 17452-31-2 Cat. No.: C1331765 Molecular Weight: 224.71 PubChem CID: 2747520

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C(=CNC1=S)C2=CC=C(C=C2)Cl
• IUPAC Name: 4-(4-chlorophenyl)-3-methyl-1H-imidazole-2-thione
• InChIKey: RGYNOPLNIDBIGT-UHFFFAOYSA-N
• INCHI: 1S/C10H9ClN2S/c1-13-9(6-12-10(13)14)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,12,14)
• Isomeric SMILES: CN1C(=CNC1=S)C2=CC=C(C=C2)Cl
• PubChem CID: 2747520
• Molecular Weight: 224.71

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: Chlorobenzenes N-substituted imidazoles Imidazolethiones Aryl chlorides Heteroaromatic compounds Thioureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylimidazole - 4-phenylimidazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Imidazole-2-thione - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Thiourea - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen 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: 224.710 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 224.017 Da
• Monoisotopic Mass: 224.017 Da
• Topological Polar Surface Area: 47.400 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