N-[4-(difluoromethoxy)phenyl]-4-(2-fluorophenyl)piperazine-1-carbothioamide , CAS No.398996-29-7

CAS: 398996-29-7 Cat. No.: N937214 Molecular Weight: 381.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC=CC=C2F)C(=S)NC3=CC=C(C=C3)OC(F)F
• IUPAC Name: N-[4-(difluoromethoxy)phenyl]-4-(2-fluorophenyl)piperazine-1-carbothioamide
• InChIKey: SDNHKDQUGIAWTE-UHFFFAOYSA-N
• INCHI: 1S/C18H18F3N3OS/c19-15-3-1-2-4-16(15)23-9-11-24(12-10-23)18(26)22-13-5-7-14(8-6-13)25-17(20)21/h1-8,17H,9-12H2,(H,22,26)
• Molecular Weight: 381.400

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 N-phenylthioureas Phenoxy compounds Phenol ethers Dialkylarylamines Aniline and substituted anilines Fluorobenzenes Aryl fluorides Thioureas Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - N-phenylthiourea - Phenol ether - Phenoxy compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Thiourea - Tertiary amine - Azacycle - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Alkyl fluoride - Alkyl halide - Amine - Organic oxygen compound - Hydrocarbon derivative - 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: 381.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 381.112 Da
• Monoisotopic Mass: 381.112 Da
• Topological Polar Surface Area: 59.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 455.000
• 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