3-amino-N-benzyl-3-thioxopropanamide - ≥95% , CAS No.102817-84-5

CAS: 102817-84-5 Cat. No.: A1055021 Molecular Weight: 208.28 EC Number: 998-026-9 PubChem CID: 2435445

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CNC(=O)CC(=S)N
• IUPAC Name: 3-amino-N-benzyl-3-sulfanylidenepropanamide
• InChIKey: AEUIMRBUFSIIFH-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2OS/c11-9(14)6-10(13)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,14)(H,12,13)
• Isomeric SMILES: C1=CC=C(C=C1)CNC(=O)CC(=S)N
• PubChem CID: 2435445
• Molecular Weight: 208.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Benzene and substituted derivatives Thioamides Secondary carboxylic acid amides Thiocarboxylic acid amides Thiocarbonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - Monocyclic benzene moiety - Benzenoid - Thioamide - Carboxamide group - Secondary carboxylic acid amide - Thiocarboxylic acid amide - Thiocarbonyl group - Organopnictogen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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: 208.280 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 208.067 Da
• Monoisotopic Mass: 208.067 Da
• Topological Polar Surface Area: 87.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 212.000
• 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