N-[({4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}amino)carbonothioyl]cyclopentanecarboxamide , CAS No.718604-22-9

CAS: 718604-22-9 Cat. No.: N984552 Peso molecular: 410.600

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C3CCCC3
• IUPAC Name: N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopentanecarboxamide
• InChIKey: HDMUCGGDWMXQOG-UHFFFAOYSA-N
• INCHI: 1S/C18H26N4O3S2/c1-21-10-12-22(13-11-21)27(24,25)16-8-6-15(7-9-16)19-18(26)20-17(23)14-4-2-3-5-14/h6-9,14H,2-5,10-13H2,1H3,(H2,19,20,23,26)
• Peso molecular: 410.600

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 Benzenesulfonyl compounds N-methylpiperazines Organosulfonamides Sulfonyls Trialkylamines Thioureas Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-phenylthiourea - Benzenesulfonamide - Benzenesulfonyl group - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Amino acid or derivatives - Tertiary aliphatic amine - Thiourea - Tertiary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic 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: 410.600 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 410.145 Da
• Monoisotopic Mass: 410.145 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 627.000
• 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