4-Amino-2-(methylsulfanyl)-1,3-thiazole-5-carboxamide - ≥95% , CAS No.39736-30-6

CAS: 39736-30-6 Cat. No.: A1053700 Molecular Weight: 189.300 EC Number: 886-803-4

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CSC1=NC(=C(S1)C(=O)N)N
• IUPAC Name: 4-amino-2-methylsulfanyl-1,3-thiazole-5-carboxamide
• InChIKey: UPCLRMIUWNNJBW-UHFFFAOYSA-N
• INCHI: 1S/C5H7N3OS2/c1-10-5-8-3(6)2(11-5)4(7)9/h6H2,1H3,(H2,7,9)
• Molecular Weight: 189.300

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: 2-heteroaryl carboxamides 2,4,5-trisubstituted thiazoles Alkylarylthioethers Imidolactams Aminothiazoles Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Sulfenyl compounds Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - 2,4,5-trisubstituted 1,3-thiazole - Aryl thioether - Thiazolecarboxamide - Alkylarylthioether - 1,3-thiazolamine - Imidolactam - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Sulfenyl compound - Thioether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Amine - Organic oxygen compound - Organic oxide - 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: 189.300 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 189.003 Da
• Monoisotopic Mass: 189.003 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 166.000
• 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