2-(2,3-Dimethylphenyl)-1-hydrazinecarbothioamide , CAS No.56737-73-6

CAS: 56737-73-6 Cat. No.: D1011923 Peso molecular: 195.29 PubChem CID: 3809315

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=CC=C1)NNC(=S)N)C
• IUPAC Name: (2,3-dimethylanilino)thiourea
• InChIKey: AKMOMQJDVWEYEZ-UHFFFAOYSA-N
• INCHI: 1S/C9H13N3S/c1-6-4-3-5-8(7(6)2)11-12-9(10)13/h3-5,11H,1-2H3,(H3,10,12,13)
• Isómeros SMILES: CC1=C(C(=CC=C1)NNC(=S)N)C
• PubChem CID: 3809315
• Peso molecular: 195.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylhydrazines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylhydrazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylhydrazines
• Alternative Parents: o-Xylenes Thiosemicarbazides Organosulfur compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-xylene - Xylene - Phenylhydrazine - Thiosemicarbazide - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylhydrazines. These are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl 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: 195.290 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 195.083 Da
• Monoisotopic Mass: 195.083 Da
• Topological Polar Surface Area: 82.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 184.000
• 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