N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2-furylmethyl)amino]-2-thioxoacetamide , CAS No.329078-89-9

CAS: 329078-89-9 Cat. No.: N936940 Peso molecular: 362.800 Número EC: 150-316-9

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=COC(=C1)CNC(=S)C(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide
• InChIKey: JVVMDLZLZPZJAZ-UHFFFAOYSA-N
• INCHI: 1S/C14H10ClF3N2O2S/c15-11-4-3-8(6-10(11)14(16,17)18)20-12(21)13(23)19-7-9-2-1-5-22-9/h1-6H,7H2,(H,19,23)(H,20,21)
• Peso molecular: 362.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Trifluoromethylbenzenes Anilides N-arylamides Chlorobenzenes Aryl chlorides Thioamides Furans Heteroaromatic compounds Secondary carboxylic acid amides Thiocarboxylic acid amides Oxacyclic compounds Hydrocarbon derivatives Organofluorides Organopnictogen compounds Alkyl fluorides Carbonyl compounds Thiocarbonyl compounds Organochlorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Trifluoromethylbenzene - Anilide - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Furan - Thioamide - Carboxamide group - Secondary carboxylic acid amide - Thiocarboxylic acid amide - Oxacycle - Organoheterocyclic compound - Thiocarbonyl group - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Alkyl fluoride - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 362.800 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 362.01 Da
• Monoisotopic Mass: 362.01 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 450.000
• 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