(5-(4-Nitrophenyl)furan-2-yl)(4-(o-tolyl)piperazin-1-yl)methanethione , CAS No.315242-10-5

CAS: 315242-10-5 Cat. No.: N1230143 Molecular Weight: 407.5

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1N2CCN(CC2)C(=S)C3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-]
• IUPAC Name: [4-(2-methylphenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanethione
• InChIKey: WEJUBSFTGTUOAC-UHFFFAOYSA-N
• INCHI: 1S/C22H21N3O3S/c1-16-4-2-3-5-19(16)23-12-14-24(15-13-23)22(29)21-11-10-20(28-21)17-6-8-18(9-7-17)25(26)27/h2-11H,12-15H2,1H3
• Molecular Weight: 407.5

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 Nitrobenzenes Aminotoluenes Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Thioamides Furans Heteroaromatic compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Thiocarboxylic acid amides Organic oxoazanium compounds Organopnictogen compounds Hydrocarbon derivatives Thiocarbonyl compounds Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Toluene - Monocyclic benzene moiety - Benzenoid - Furan - Heteroaromatic compound - Thioamide - C-nitro compound - Tertiary amine - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Thiocarboxylic acid amide - Allyl-type 1,3-dipolar organic compound - Oxacycle - Organic 1,3-dipolar compound - Organic oxoazanium - Organic nitrogen compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxygen compound - Thiocarbonyl group - 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: 407.500 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 407.13 Da
• Monoisotopic Mass: 407.13 Da
• Topological Polar Surface Area: 97.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 582.000
• 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