N-[(2-methyl-5-nitrophenyl)carbamothioyl]acetamide - ≥95% , CAS No.72621-59-1

CAS: 72621-59-1 Cat. No.: N1038725 EC Number: 700-563-9 PubChem CID: 1546295

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)NC(=O)C
• IUPAC Name: N-[(2-methyl-5-nitrophenyl)carbamothioyl]acetamide
• InChIKey: CDPXNPNSPNMGCJ-UHFFFAOYSA-N
• INCHI: 1S/C10H11N3O3S/c1-6-3-4-8(13(15)16)5-9(6)12-10(17)11-7(2)14/h3-5H,1-2H3,(H2,11,12,14,17)
• Isomeric SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)NC(=O)C
• Alternate CAS: 72621-59-1
• PubChem CID: 1546295

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylthioureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl-phenylthioureas
• Alternative Parents: Nitrotoluenes Nitrobenzenes Nitroaromatic compounds Acetamides Thioureas Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-phenylthiourea - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Toluene - Acetamide - C-nitro compound - Thiourea - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-phenylthioureas. These are thiourea derivatives where one nitrogen atom of the urea group is linked to a phenyl group and the other is acylated.
• 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: 253.280 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 253.052 Da
• Monoisotopic Mass: 253.052 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 329.000
• 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