3,5-Di(methylthio)isothiazole-4-carboxamide , CAS No.4886-14-0

CAS: 4886-14-0 Cat. No.: D1070102 Molecular Weight: 220.34 PubChem CID: 342564

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CSC1=C(C(=NS1)SC)C(=O)N
• IUPAC Name: 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide
• InChIKey: BCSXDEAYNLDINS-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2OS3/c1-10-5-3(4(7)9)6(11-2)12-8-5/h1-2H3,(H2,7,9)
• Isomeric SMILES: CSC1=C(C(=NS1)SC)C(=O)N
• PubChem CID: 342564
• Molecular Weight: 220.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles
        • Level5 Thiazolecarboxylic acids and derivatives
          • Level6 Thiazolecarboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Thiazolecarboxylic acids and derivatives
• Direct Parent: Thiazolecarboxamides
• Alternative Parents: Alkylarylthioethers Vinylogous thioesters Heteroaromatic compounds Primary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Thiazolecarboxamide - Alkylarylthioether - Vinylogous thioester - Heteroaromatic compound - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Thioether - Sulfenyl compound - Azacycle - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolecarboxamides. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide 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: 220.300 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 219.98 Da
• Monoisotopic Mass: 219.98 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 178.000
• 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