N-(4-chlorobutanoyl)-N'-(4-morpholin-4-ylphenyl)thiourea - ≥98% , CAS No.637303-35-6

CAS: 637303-35-6 Cat. No.: N934371 Molecular Weight: 341.900

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=CC=C(C=C2)NC(=S)NC(=O)CCCCl
• IUPAC Name: 4-chloro-N-[(4-morpholin-4-ylphenyl)carbamothioyl]butanamide
• InChIKey: RUQLEVSQAXYZJC-UHFFFAOYSA-N
• INCHI: 1S/C15H20ClN3O2S/c16-7-1-2-14(20)18-15(22)17-12-3-5-13(6-4-12)19-8-10-21-11-9-19/h3-6H,1-2,7-11H2,(H2,17,18,20,22)
• Molecular Weight: 341.900

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: Phenylmorpholines Dialkylarylamines Aniline and substituted anilines N-acyl amines Thioureas Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-phenylthiourea - Phenylmorpholine - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Morpholine - N-acyl-amine - Oxazinane - Amino acid or derivatives - Tertiary amine - Thiourea - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Alkyl halide - Alkyl chloride - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - 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: 341.900 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 341.096 Da
• Monoisotopic Mass: 341.096 Da
• Topological Polar Surface Area: 85.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 370.000
• 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