N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]cyclopentanecarboxamide , CAS No.713505-14-7

CAS: 713505-14-7 Cat. No.: N940266 Peso molecular: 429.600

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CCC(C1)C(=O)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCC4=CC=CC=C43
• IUPAC Name: N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]cyclopentanecarboxamide
• InChIKey: HKRLGFPOUXDSGY-UHFFFAOYSA-N
• INCHI: 1S/C21H23N3O3S2/c25-20(16-6-1-2-7-16)23-21(28)22-17-9-11-18(12-10-17)29(26,27)24-14-13-15-5-3-4-8-19(15)24/h3-5,8-12,16H,1-2,6-7,13-14H2,(H2,22,23,25,28)
• Peso molecular: 429.600

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl-phenylthioureas
• Alternative Parents: Benzenesulfonamides Indoles and derivatives Benzenesulfonyl compounds Organosulfonamides Sulfonyls Thioureas Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-phenylthiourea - Benzenesulfonamide - Indole or derivatives - Benzenesulfonyl group - Organosulfonic acid amide - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Thiourea - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 429.600 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 429.118 Da
• Monoisotopic Mass: 429.118 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 707.000
• 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