4-(diphenylmethyl)-N-methylpiperazine-1-carbothioamide - ≥90% , CAS No.433309-72-9

CAS: 433309-72-9 Cat. No.: D1014178 Peso molecular: 325.48 PubChem CID: 796302

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CNC(=S)N1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: 4-benzhydryl-N-methylpiperazine-1-carbothioamide
• InChIKey: LXCPVMCENUAIIM-UHFFFAOYSA-N
• INCHI: 1S/C19H23N3S/c1-20-19(23)22-14-12-21(13-15-22)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,20,23)
• Isómeros SMILES: CNC(=S)N1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
• PubChem CID: 796302
• Peso molecular: 325.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: N-alkylpiperazines Aralkylamines Trialkylamines Thioureas Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Piperazine - Tertiary amine - Thiourea - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Propiedades químicas y físicas

• Peso molecular: 325.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 325.161 Da
• Monoisotopic Mass: 325.161 Da
• Topological Polar Surface Area: 50.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 349.000
• 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