N-(2-furoyl)-N'-[4-(4-morpholinylsulfonyl)phenyl]thiourea , CAS No.642957-62-8

CAS: 642957-62-8 Cat. No.: N938132 Molecular Weight: 395.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC=CO3
• IUPAC Name: N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
• InChIKey: GOFCDDWJXNAULL-UHFFFAOYSA-N
• INCHI: 1S/C16H17N3O5S2/c20-15(14-2-1-9-24-14)18-16(25)17-12-3-5-13(6-4-12)26(21,22)19-7-10-23-11-8-19/h1-6,9H,7-8,10-11H2,(H2,17,18,20,25)
• 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 Furoic acid and derivatives Morpholines Organosulfonamides Heteroaromatic compounds Sulfonyls Thioureas Azacyclic compounds Oxacyclic compounds Dialkyl ethers Carboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-phenylthiourea - Benzenesulfonamide - Benzenesulfonyl group - Furoic acid or derivatives - Morpholine - Oxazinane - Organosulfonic acid amide - Furan - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Thiourea - Dialkyl ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Oxacycle - Ether - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - 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: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 395.061 Da
• Monoisotopic Mass: 395.061 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 608.000
• 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