N-([1,1'-Biphenyl]-2-yl)-2-((5-amino-1,3,4-thiadiazol-2-yl)thio)acetamide , CAS No.329921-18-8

CAS: 329921-18-8 Cat. No.: N983206 Molecular Weight: 342.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=CC=CC=C2NC(=O)CSC3=NN=C(S3)N
• IUPAC Name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
• InChIKey: RMOJNUAMWZHFGI-UHFFFAOYSA-N
• INCHI: 1S/C16H14N4OS2/c17-15-19-20-16(23-15)22-10-14(21)18-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H,10H2,(H2,17,19)(H,18,21)
• Molecular Weight: 342.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Anilides N-arylamides Alkylarylthioethers 2-amino-5-substituted-1,3,4-thiadiazoles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Sulfenyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Anilide - Aryl thioether - N-arylamide - 2-amino-5-substituted-1,3,4-thiadiazole - Alkylarylthioether - 2-amino-1,3,4-thiadiazole - Azole - Heteroaromatic compound - Thiadiazole - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Thioether - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Primary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 342.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 342.061 Da
• Monoisotopic Mass: 342.061 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 392.000
• 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