4-phenyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide , CAS No.429621-74-9

CAS: 429621-74-9 Cat. No.: P956041 Molecular Weight: 365.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC=CC=C2)C(=S)NC3=CC=CC(=C3)C(F)(F)F
• IUPAC Name: 4-phenyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
• InChIKey: WTCBIBFMKSWYCN-UHFFFAOYSA-N
• INCHI: 1S/C18H18F3N3S/c19-18(20,21)14-5-4-6-15(13-14)22-17(25)24-11-9-23(10-12-24)16-7-2-1-3-8-16/h1-8,13H,9-12H2,(H,22,25)
• Molecular Weight: 365.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Trifluoromethylbenzenes N-phenylthioureas Dialkylarylamines Aniline and substituted anilines Thioureas Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - N-phenylthiourea - Trifluoromethylbenzene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Thiourea - Tertiary amine - Azacycle - Hydrocarbon derivative - Alkyl fluoride - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 365.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 365.117 Da
• Monoisotopic Mass: 365.117 Da
• Topological Polar Surface Area: 50.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 443.000
• 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