N-{5-[(3-fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}acetamide , CAS No.392303-16-1

CAS: 392303-16-1 Cat. No.: N988302 Molecular Weight: 283.35 PubChem CID: 2191928

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=NN=C(S1)SCC2=CC(=CC=C2)F
• IUPAC Name: N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• InChIKey: NVBDKQYEFSYSLX-UHFFFAOYSA-N
• INCHI: 1S/C11H10FN3OS2/c1-7(16)13-10-14-15-11(18-10)17-6-8-3-2-4-9(12)5-8/h2-5H,6H2,1H3,(H,13,14,16)
• Isomeric SMILES: CC(=O)NC1=NN=C(S1)SCC2=CC(=CC=C2)F
• PubChem CID: 2191928
• Molecular Weight: 283.35

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-acetylarylamines
• Alternative Parents: Fluorobenzenes Alkylarylthioethers Aryl fluorides Thiadiazoles Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acetylarylamine - Aryl thioether - Fluorobenzene - Alkylarylthioether - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Acetamide - Thiadiazole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organohalogen compound - Organofluoride - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an 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: 283.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 283.025 Da
• Monoisotopic Mass: 283.025 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 295.000
• 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