3-(4-(5-(3-Chlorophenyl)furan-2-carbonothioyl)piperazin-1-yl)propanenitrile , CAS No.459194-15-1

CAS: 459194-15-1 Cat. No.: C960801 Molecular Weight: 359.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CCC#N)C(=S)C2=CC=C(O2)C3=CC(=CC=C3)Cl
• IUPAC Name: 3-[4-[5-(3-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]propanenitrile
• InChIKey: LPEFEKJCIUQBRO-UHFFFAOYSA-N
• INCHI: 1S/C18H18ClN3OS/c19-15-4-1-3-14(13-15)16-5-6-17(23-16)18(24)22-11-9-21(10-12-22)8-2-7-20/h1,3-6,13H,2,8-12H2
• Molecular Weight: 359.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: N-alkylpiperazines Aryl chlorides Thioamides Heteroaromatic compounds Furans Trialkylamines Thiocarboxylic acid amides Oxacyclic compounds Nitriles Azacyclic compounds Thiocarbonyl compounds Organopnictogen compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - N-alkylpiperazine - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Heteroaromatic compound - Furan - Thioamide - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Thiocarboxylic acid amide - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Amine - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Thiocarbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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: 359.900 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 359.086 Da
• Monoisotopic Mass: 359.086 Da
• Topological Polar Surface Area: 75.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 486.000
• 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