2-Mercaptonicotinamide - ≥95% , CAS No.50596-67-3

CAS: 50596-67-3 Cat. No.: M1329064 PubChem CID: 4143093

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CNC(=S)C(=C1)C(=O)N
• IUPAC Name: 2-sulfanylidene-1H-pyridine-3-carboxamide
• InChIKey: JWGLQVHQUBWDSP-UHFFFAOYSA-N
• INCHI: 1S/C6H6N2OS/c7-5(9)4-2-1-3-8-6(4)10/h1-3H,(H2,7,9)(H,8,10)
• Isómeros SMILES: C1=CNC(=S)C(=C1)C(=O)N
• PubChem CID: 4143093

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: Dihydropyridines Vinylogous amides Thiolactams Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organosulfur compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nicotinamide - Dihydropyridine - Hydropyridine - Thiolactam - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Primary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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: 154.190 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 154.02 Da
• Monoisotopic Mass: 154.02 Da
• Topological Polar Surface Area: 87.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 242.000
• 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