N-((4-morpholinophenyl)carbamothioyl)-4-nitrobenzamide , CAS No.314279-14-6

CAS: 314279-14-6 Cat. No.: N950951 Molecular Weight: 386.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: N-[(4-morpholin-4-ylphenyl)carbamothioyl]-4-nitrobenzamide
• InChIKey: AANIJPQAVWWBOE-UHFFFAOYSA-N
• INCHI: 1S/C18H18N4O4S/c23-17(13-1-5-16(6-2-13)22(24)25)20-18(27)19-14-3-7-15(8-4-14)21-9-11-26-12-10-21/h1-8H,9-12H2,(H2,19,20,23,27)
• Molecular Weight: 386.400

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 Benzoic acids and derivatives Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Nitroaromatic compounds Thioureas Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Dialkyl ethers Organic oxoazanium compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-phenylthiourea - Phenylmorpholine - Benzoic acid or derivatives - Nitrobenzene - Benzoyl - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Morpholine - Oxazinane - C-nitro compound - Amino acid or derivatives - Tertiary amine - Thiourea - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Dialkyl ether - Organic 1,3-dipolar compound - Ether - Organoheterocyclic compound - Azacycle - Organic oxoazanium - Oxacycle - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic zwitterion - Organic nitrogen compound - Amine - Hydrocarbon derivative - 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: 386.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 386.105 Da
• Monoisotopic Mass: 386.105 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 534.000
• 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