N-phenyl-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide - ≥97% , CAS No.1193387-91-5

CAS: 1193387-91-5 Cat. No.: N1018960 Peso molecular: 295.35 PubChem CID: 45030975

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)N3C=CNC3=S
• IUPAC Name: N-phenyl-3-(2-sulfanylidene-1H-imidazol-3-yl)benzamide
• InChIKey: YDVGVOCKHNAJPE-UHFFFAOYSA-N
• INCHI: 1S/C16H13N3OS/c20-15(18-13-6-2-1-3-7-13)12-5-4-8-14(11-12)19-10-9-17-16(19)21/h1-11H,(H,17,21)(H,18,20)
• Isómeros SMILES: C1=CC=C(C=C1)NC(=O)C2=CC(=CC=C2)N3C=CNC3=S
• PubChem CID: 45030975
• Peso molecular: 295.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Phenylimidazoles Benzamides Benzoyl derivatives N-substituted imidazoles Imidazolethiones Heteroaromatic compounds Thioureas Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - 1-phenylimidazole - Benzamide - Benzoic acid or derivatives - Benzoyl - Imidazole-2-thione - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Carboxamide group - Thiourea - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Propiedades químicas y físicas

• Peso molecular: 295.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 295.078 Da
• Monoisotopic Mass: 295.078 Da
• Topological Polar Surface Area: 76.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 431.000
• 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