N-methyl-2-(pyridin-3-ylcarbonyl)hydrazinecarbothioamide , CAS No.3683-36-1

CAS: 3683-36-1 Cat. No.: N1053796 Peso molecular: 210.26 PubChem CID: 736809

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CNC(=S)NNC(=O)C1=CN=CC=C1
• IUPAC Name: 1-methyl-3-(pyridine-3-carbonylamino)thiourea
• InChIKey: DUIDMCFMTLDCHQ-UHFFFAOYSA-N
• INCHI: 1S/C8H10N4OS/c1-9-8(14)12-11-7(13)6-3-2-4-10-5-6/h2-5H,1H3,(H,11,13)(H2,9,12,14)
• Isómeros SMILES: CNC(=S)NNC(=O)C1=CN=CC=C1
• CAS alternativo: 3683-36-1
• PubChem CID: 736809
• Peso molecular: 210.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxamides
          • Level6 Nicotinamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxamides
• Direct Parent: Nicotinamides
• Alternative Parents: Thiosemicarbazides Heteroaromatic compounds Carboxylic acid hydrazides Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nicotinamide - Heteroaromatic compound - Thiosemicarbazide - Carboxylic acid hydrazide - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide 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: 210.260 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 210.058 Da
• Monoisotopic Mass: 210.058 Da
• Topological Polar Surface Area: 98.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 221.000
• 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