2-isonicotinoyl-N-(4-nitrophenyl)-1-hydrazinecarbothioamide - ≥90% , CAS No.117080-28-1

CAS: 117080-28-1 Cat. No.: I1000051 Peso molecular: 317.33 PubChem CID: 3835669

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1NC(=S)NNC(=O)C2=CC=NC=C2)[N+](=O)[O-]
• IUPAC Name: 1-(4-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
• InChIKey: VBCDRHBVTYSPEW-UHFFFAOYSA-N
• INCHI: 1S/C13H11N5O3S/c19-12(9-5-7-14-8-6-9)16-17-13(22)15-10-1-3-11(4-2-10)18(20)21/h1-8H,(H,16,19)(H2,15,17,22)
• Isómeros SMILES: C1=CC(=CC=C1NC(=S)NNC(=O)C2=CC=NC=C2)[N+](=O)[O-]
• PubChem CID: 3835669
• Peso molecular: 317.33

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxamides
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Thiosemicarbazides Heteroaromatic compounds Carboxylic acid hydrazides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organosulfur compounds Organooxygen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Pyridinecarboxamide - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiosemicarbazide - Carboxylic acid hydrazide - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic salt - Organic zwitterion - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 317.330 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 317.058 Da
• Monoisotopic Mass: 317.058 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 414.000
• 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