Usaf K-1467 , CAS No.6281-64-7

CAS: 6281-64-7 Cat. No.: U1059542 Formule: C₁₆H₁₇N₃OS Poids moléculaire: 299.4 Numéro CE: 153-275-5 PubChem CID: 766937

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: CN(C)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=CC=C2
• IUPAC Name: N-[[4-(dimethylamino)phenyl]carbamothioyl]benzamide
• InChIKey: KLFUYYZGYDCQSZ-UHFFFAOYSA-N
• INCHI: 1S/C16H17N3OS/c1-19(2)14-10-8-13(9-11-14)17-16(21)18-15(20)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,17,18,20,21)
• Isomères SMILES: CN(C)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=CC=C2
• PubChem CID: 766937
• Poids moléculaire: 299.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass N-phenylthioureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl-phenylthioureas
• Alternative Parents: Benzoic acids and derivatives Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Thioureas Amino acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-phenylthiourea - Benzoic acid or derivatives - Benzoyl - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Amino acid or derivatives - Thiourea - Tertiary amine - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-phenylthioureas. These are thiourea derivatives where one nitrogen atom of the urea group is linked to a phenyl group and the other is acylated.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 299.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 299.109 Da
• Monoisotopic Mass: 299.109 Da
• Topological Polar Surface Area: 76.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 359.000
• 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