N-(2,4-dimethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide , CAS No.1009237-53-9

CAS: 1009237-53-9 Cat. No.: N934816 Peso molecular: 396.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1)NC(=O)CC2C(=O)NCCN2C(=S)NC3=CC=CC=C3)C
• IUPAC Name: N-(2,4-dimethylphenyl)-2-[3-oxo-1-(phenylcarbamothioyl)piperazin-2-yl]acetamide
• InChIKey: SHUKGFKSOARXNZ-UHFFFAOYSA-N
• INCHI: 1S/C21H24N4O2S/c1-14-8-9-17(15(2)12-14)24-19(26)13-18-20(27)22-10-11-25(18)21(28)23-16-6-4-3-5-7-16/h3-9,12,18H,10-11,13H2,1-2H3,(H,22,27)(H,23,28)(H,24,26)
• Peso molecular: 396.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylthioureas
• Alternative Parents: Alpha amino acids and derivatives Anilides m-Xylenes N-arylamides Piperazines Thioureas Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - N-phenylthiourea - Anilide - M-xylene - Xylene - N-arylamide - 1,4-diazinane - Piperazine - Carboxamide group - Lactam - Secondary carboxylic acid amide - Thiourea - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Carbonyl group - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-phenylthioureas. These are compounds containing a N-phenylthiourea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a thiourea group.
• 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: 396.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 396.162 Da
• Monoisotopic Mass: 396.162 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 579.000
• 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