N-(4-chlorophenyl)-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide , CAS No.312735-12-9

CAS: 312735-12-9 Cat. No.: N959010 Molecular Weight: 357.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(NC(=S)N1)C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)Cl
• IUPAC Name: N-(4-chlorophenyl)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
• InChIKey: NFMRTIPZFYOCOS-UHFFFAOYSA-N
• INCHI: 1S/C18H16ClN3OS/c1-11-15(17(23)21-14-9-7-13(19)8-10-14)16(22-18(24)20-11)12-5-3-2-4-6-12/h2-10,16H,1H3,(H,21,23)(H2,20,22,24)
• Molecular Weight: 357.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Pyrimidinethiones Chlorobenzenes 2-Thiopyrimidines Hydropyrimidines Aryl chlorides Vinylogous amides Thioureas Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anilide - N-arylamide - Chlorobenzene - Halobenzene - Pyrimidinethione - 2-thiopyrimidine - Thiopyrimidine - Aryl halide - Pyrimidine - Aryl chloride - Hydropyrimidine - 1,2,3,4-tetrahydropyrimidine - Vinylogous amide - Carboxamide group - Thiourea - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 357.900 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 357.07 Da
• Monoisotopic Mass: 357.07 Da
• Topological Polar Surface Area: 85.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 522.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1