(4-(3-Chlorophenyl)piperazin-1-yl)(4-methoxyphenyl)methanethione , CAS No.327074-70-4

CAS: 327074-70-4 Cat. No.: C1313857 Molecular Weight: 346.9

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C(=S)N2CCN(CC2)C3=CC(=CC=C3)Cl
• IUPAC Name: [4-(3-chlorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methanethione
• InChIKey: MRZLWMYZXMVHKE-UHFFFAOYSA-N
• INCHI: 1S/C18H19ClN2OS/c1-22-17-7-5-14(6-8-17)18(23)21-11-9-20(10-12-21)16-4-2-3-15(19)13-16/h2-8,13H,9-12H2,1H3
• Molecular Weight: 346.9

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 Aniline and substituted anilines Anisoles Dialkylarylamines Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Chlorobenzenes Aryl chlorides Thioamides Thiocarboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organochlorides Organopnictogen compounds Thiocarbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Anisole - Phenol ether - Tertiary aliphatic/aromatic amine - Phenoxy compound - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Chlorobenzene - Alkyl aryl ether - Halobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Thioamide - Tertiary amine - Ether - Thiocarboxylic acid amide - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Thiocarbonyl group - Hydrocarbon derivative - Organopnictogen compound - 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: 346.900 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 346.091 Da
• Monoisotopic Mass: 346.091 Da
• Topological Polar Surface Area: 47.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 392.000
• 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