3,4,5-trimethoxy-N-((4-(piperidin-1-ylsulfonyl)phenyl)carbamothioyl)benzamide , CAS No.642964-48-5

CAS: 642964-48-5 Cat. No.: T1233784 Molecular Weight: 493.6

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)C(=O)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCC3
• IUPAC Name: 3,4,5-trimethoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
• InChIKey: CUYZRTNWPNXLGM-UHFFFAOYSA-N
• INCHI: 1S/C22H27N3O6S2/c1-29-18-13-15(14-19(30-2)20(18)31-3)21(26)24-22(32)23-16-7-9-17(10-8-16)33(27,28)25-11-5-4-6-12-25/h7-10,13-14H,4-6,11-12H2,1-3H3,(H2,23,24,26,32)
• Molecular Weight: 493.6

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 Benzoic acids and derivatives Anisoles Benzoyl derivatives Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Piperidines Organosulfonamides Sulfonyls Thioureas Azacyclic compounds Carboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-phenylthiourea - Benzenesulfonamide - Benzoic acid or derivatives - Benzenesulfonyl group - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Organosulfonic acid amide - Piperidine - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Thiourea - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen 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: 493.600 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 493.134 Da
• Monoisotopic Mass: 493.134 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 747.000
• 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