N-{2-cyano-5-[(cyanomethyl)sulfanyl]-4-phenyl-3-thienyl}-2,2-dimethylpropanamide , CAS No.860649-76-9

CAS: 860649-76-9 Cat. No.: N945988 Molecular Weight: 355.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)C(=O)NC1=C(SC(=C1C2=CC=CC=C2)SCC#N)C#N
• IUPAC Name: N-[2-cyano-5-(cyanomethylsulfanyl)-4-phenylthiophen-3-yl]-2,2-dimethylpropanamide
• InChIKey: GCDCWCPTVULHRC-UHFFFAOYSA-N
• INCHI: 1S/C18H17N3OS2/c1-18(2,3)17(22)21-15-13(11-20)24-16(23-10-9-19)14(15)12-7-5-4-6-8-12/h4-8H,10H2,1-3H3,(H,21,22)
• Molecular Weight: 355.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylamides
• Alternative Parents: Alkylarylthioethers Benzene and substituted derivatives Thiophenes Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - N-arylamide - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Thiophene - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carbonitrile - Nitrile - Thioether - Sulfenyl compound - Organoheterocyclic compound - Organooxygen compound - Carbonyl group - Organosulfur compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl 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: 355.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 355.081 Da
• Monoisotopic Mass: 355.081 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 548.000
• 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