4-(Methylamino)-1，2，5-thiadiazole-3-carboxylic acid - ≥95% , CAS No.89033-42-1

CAS: 89033-42-1 Cat. No.: T699614 Molecular Weight: 159.17 PubChem CID: 1540443

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CNC1=NSN=C1C(=O)O
• IUPAC Name: 4-(methylamino)-1,2,5-thiadiazole-3-carboxylic acid
• InChIKey: VEUMOQOGIIKOBV-UHFFFAOYSA-N
• INCHI: 1S/C4H5N3O2S/c1-5-3-2(4(8)9)6-10-7-3/h1H3,(H,5,7)(H,8,9)
• Isomeric SMILES: CNC1=NSN=C1C(=O)O
• PubChem CID: 1540443
• Molecular Weight: 159.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Secondary amines
          • Level6 Secondary alkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Secondary amines
• Direct Parent: Secondary alkylarylamines
• Alternative Parents: Imidolactams Vinylogous amides Thiadiazoles Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Secondary aliphatic/aromatic amine - Imidolactam - Azole - Thiadiazole - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as secondary alkylarylamines. These are secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl).
• 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: 159.170 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 159.01 Da
• Monoisotopic Mass: 159.01 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 142.000
• 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