N-(4-methoxyphenyl)-4-phenylpiperazine-1-carbothioamide , CAS No.2349-65-7

CAS: 2349-65-7 Cat. No.: N1001129 Molecular Weight: 327.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC(=S)N2CCN(CC2)C3=CC=CC=C3
• IUPAC Name: N-(4-methoxyphenyl)-4-phenylpiperazine-1-carbothioamide
• InChIKey: FJKDOKKDKCCESN-UHFFFAOYSA-N
• INCHI: 1S/C18H21N3OS/c1-22-17-9-7-15(8-10-17)19-18(23)21-13-11-20(12-14-21)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,19,23)
• Molecular Weight: 327.400

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 Methoxyanilines Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Alkyl aryl ethers Thioureas Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - N-phenylthiourea - Methoxyaniline - Anisole - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Phenoxy compound - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Thiourea - Azacycle - Ether - Organic oxygen compound - Amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen 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: 327.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 327.141 Da
• Monoisotopic Mass: 327.141 Da
• Topological Polar Surface Area: 59.800 Ų
• Heavy Atom Count: 23
• 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