N-[2-Amino-5-(phenylthio)phenyl]-2-methoxyacetamide - ≥95% , CAS No.58306-67-5

CAS: 58306-67-5 Cat. No.: N990146 Molecular Weight: 288.400 EC Number: EINECS261-206-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)N
• IUPAC Name: N-(2-amino-5-phenylsulfanylphenyl)-2-methoxyacetamide
• InChIKey: CTJWFLXXSAXYMS-UHFFFAOYSA-N
• INCHI: 1S/C15H16N2O2S/c1-19-10-15(18)17-14-9-12(7-8-13(14)16)20-11-5-3-2-4-6-11/h2-9H,10,16H2,1H3,(H,17,18)
• Molecular Weight: 288.400

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: Diarylthioethers
• Alternative Parents: 2'-Aminoanilides Thiophenol ethers N-arylamides Aniline and substituted anilines Secondary carboxylic acid amides Amino acids and derivatives Sulfenyl compounds Dialkyl ethers Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - 2'-aminoanilide - Anilide - Thiophenol ether - N-arylamide - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Amino acid or derivatives - Sulfenyl compound - Ether - Dialkyl ether - Carboxylic acid derivative - Amine - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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: 288.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 288.093 Da
• Monoisotopic Mass: 288.093 Da
• Topological Polar Surface Area: 89.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 308.000
• 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