N-cyclopropyl-2-thioxo-1,2-dihydroquinoline-4-carboxamide - ≥95% , CAS No.875160-00-2

CAS: 875160-00-2 Cat. No.: N1032085 Molecular Weight: 244.310

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC1NC(=O)C2=CC(=S)NC3=CC=CC=C32
• IUPAC Name: N-cyclopropyl-2-sulfanylidene-1H-quinoline-4-carboxamide
• InChIKey: COBBOATVYIUJJC-UHFFFAOYSA-N
• INCHI: 1S/C13H12N2OS/c16-13(14-8-5-6-8)10-7-12(17)15-11-4-2-1-3-9(10)11/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)
• Molecular Weight: 244.310

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinoline carboxamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline carboxamides
• Alternative Parents: Hydroquinolines Pyridinecarboxylic acids and derivatives Benzenoids Thiolactams Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-4-carboxamide - Dihydroquinoline - Pyridine carboxylic acid or derivatives - Pyridine - Benzenoid - Heteroaromatic compound - Thiolactam - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoline carboxamides. These are quinolines in which the quinoline ring system is substituted by one or more carboxamide groups.
• 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: 244.310 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 244.067 Da
• Monoisotopic Mass: 244.067 Da
• Topological Polar Surface Area: 73.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 387.000
• 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