N-allyl-2-{[1-(2,4-dichlorobenzyl)-2-oxo-1,2-dihydro-3-pyridinyl]carbonyl}-1-hydrazinecarbothioamide , CAS No.242471-93-8

CAS: 242471-93-8 Cat. No.: N973953 Molecular Weight: 411.31 PubChem CID: 2764892

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C=CCNC(=S)NNC(=O)C1=CC=CN(C1=O)CC2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: 1-[[1-[(2,4-dichlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-3-prop-2-enylthiourea
• InChIKey: VXFNSJJNOHMLHC-UHFFFAOYSA-N
• INCHI: 1S/C17H16Cl2N4O2S/c1-2-7-20-17(26)22-21-15(24)13-4-3-8-23(16(13)25)10-11-5-6-12(18)9-14(11)19/h2-6,8-9H,1,7,10H2,(H,21,24)(H2,20,22,26)
• Isomeric SMILES: C=CCNC(=S)NNC(=O)C1=CC=CN(C1=O)CC2=C(C=C(C=C2)Cl)Cl
• PubChem CID: 2764892
• Molecular Weight: 411.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxamides
• Direct Parent: Nicotinamides
• Alternative Parents: Dichlorobenzenes Pyridinones Dihydropyridines Aryl chlorides Vinylogous amides Thiosemicarbazides Heteroaromatic compounds Carboxylic acid hydrazides Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds Organosulfur compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nicotinamide - 1,3-dichlorobenzene - Chlorobenzene - Dihydropyridine - Halobenzene - Pyridinone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Hydropyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Thiosemicarbazide - Lactam - Carboxylic acid hydrazide - Azacycle - Carboxylic acid derivative - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 411.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 410.037 Da
• Monoisotopic Mass: 410.037 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 638.000
• 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