2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-dimethylacetamide , CAS No.296879-33-9

CAS: 296879-33-9 Cat. No.: A1358026 Molecular Weight: 218.3 PubChem CID: 1281680

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN(C)C(=O)CSC1=NN=C(S1)N
• IUPAC Name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-dimethylacetamide
• InChIKey: QZNOZEOYCVXUPW-UHFFFAOYSA-N
• INCHI: 1S/C6H10N4OS2/c1-10(2)4(11)3-12-6-9-8-5(7)13-6/h3H2,1-2H3,(H2,7,8)
• Isomeric SMILES: CN(C)C(=O)CSC1=NN=C(S1)N
• PubChem CID: 1281680
• Molecular Weight: 218.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Alkylarylthioethers 2-amino-5-substituted-1,3,4-thiadiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Sulfenyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - 2-amino-5-substituted-1,3,4-thiadiazole - 2-amino-1,3,4-thiadiazole - Azole - Tertiary carboxylic acid amide - Thiadiazole - Heteroaromatic compound - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Carboxylic acid derivative - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that 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: 218.300 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 218.03 Da
• Monoisotopic Mass: 218.03 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 189.000
• 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