N-((4-(pyrrolidin-1-ylsulfonyl)phenyl)carbamothioyl)thiophene-2-carboxamide , CAS No.379714-26-8

CAS: 379714-26-8 Cat. No.: N973698 Molecular Weight: 395.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC=CS3
• IUPAC Name: N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]thiophene-2-carboxamide
• InChIKey: JEHCURYVKCPBPG-UHFFFAOYSA-N
• INCHI: 1S/C16H17N3O3S3/c20-15(14-4-3-11-24-14)18-16(23)17-12-5-7-13(8-6-12)25(21,22)19-9-1-2-10-19/h3-8,11H,1-2,9-10H2,(H2,17,18,20,23)
• Molecular Weight: 395.500

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: Benzenesulfonamides Benzenesulfonyl compounds Thiophene carboxamides Organosulfonamides Sulfonyls Pyrrolidines Heteroaromatic compounds Thioureas Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-phenylthiourea - Benzenesulfonamide - Benzenesulfonyl group - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Organosulfonic acid amide - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiophene - Heteroaromatic compound - Thiourea - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic 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: 395.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 395.043 Da
• Monoisotopic Mass: 395.043 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 591.000
• 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