N-[(2-{2-[(4-methylphenyl)sulfonyl]acetyl}hydrazino)carbothioyl]-2-thiophenecarboxamide - ≥90% , CAS No.497060-30-7

CAS: 497060-30-7 Cat. No.: N983292 Molecular Weight: 397.48 PubChem CID: 1818308

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)CC(=O)NNC(=S)NC(=O)C2=CC=CS2
• IUPAC Name: N-[[[2-(4-methylphenyl)sulfonylacetyl]amino]carbamothioyl]thiophene-2-carboxamide
• InChIKey: OHUIXDLRRNQFDY-UHFFFAOYSA-N
• INCHI: 1S/C15H15N3O4S3/c1-10-4-6-11(7-5-10)25(21,22)9-13(19)17-18-15(23)16-14(20)12-3-2-8-24-12/h2-8H,9H2,1H3,(H,17,19)(H2,16,18,20,23)
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)CC(=O)NNC(=S)NC(=O)C2=CC=CS2
• PubChem CID: 1818308
• Molecular Weight: 397.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Tosyl compounds
• Alternative Parents: Benzenesulfonyl compounds Thiophene carboxamides Thiosemicarbazides Sulfones Heteroaromatic compounds Carboxylic acid hydrazides Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tosyl compound - Benzenesulfonyl group - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Sulfone - Sulfonyl - Heteroaromatic compound - Thiosemicarbazide - Thiophene - Carboxylic acid hydrazide - Carboxylic acid derivative - Organoheterocyclic compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tosyl compounds. These are organosulfur compounds containing a tosyl group, with the general formula CH3C6H4S(O2)R (R = any 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: 397.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 397.022 Da
• Monoisotopic Mass: 397.022 Da
• Topological Polar Surface Area: 173.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 610.000
• 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