2-isonicotinoyl-N-phenylhydrazinecarbothioamide - ≥97% , CAS No.6954-50-3

CAS: 6954-50-3 Cat. No.: I1067183 PubChem CID: 667830

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NC(=S)NNC(=O)C2=CC=NC=C2
• IUPAC Name: 1-phenyl-3-(pyridine-4-carbonylamino)thiourea
• InChIKey: GDEQICJHJBGISZ-UHFFFAOYSA-N
• INCHI: 1S/C13H12N4OS/c18-12(10-6-8-14-9-7-10)16-17-13(19)15-11-4-2-1-3-5-11/h1-9H,(H,16,18)(H2,15,17,19)
• Isomeric SMILES: C1=CC=C(C=C1)NC(=S)NNC(=O)C2=CC=NC=C2
• Alternate CAS: 6954-50-3
• PubChem CID: 667830
• NSC Number: 37545

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxamides
• Alternative Parents: Benzene and substituted derivatives Thiosemicarbazides Heteroaromatic compounds Carboxylic acid hydrazides Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinecarboxamide - Monocyclic benzene moiety - Benzenoid - Thiosemicarbazide - Heteroaromatic compound - Carboxylic acid hydrazide - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxamides. These are compounds containing a pyridine ring bearing a carboxamide.
• 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

Chemical and Physical Properties

• Molecular Weight: 272.330 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 272.073 Da
• Monoisotopic Mass: 272.073 Da
• Topological Polar Surface Area: 98.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 312.000
• 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