1-(3-Methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea , CAS No.853377

CAS: 853377 Cat. No.: M960514 Peso molecular: 264.390

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=CC=C1)NC(=S)NN2CCN(CC2)C
• IUPAC Name: 1-(3-methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea
• InChIKey: WBVXPQGODRXOME-UHFFFAOYSA-N
• INCHI: 1S/C13H20N4S/c1-11-4-3-5-12(10-11)14-13(18)15-17-8-6-16(2)7-9-17/h3-5,10H,6-9H2,1-2H3,(H2,14,15,18)
• Peso molecular: 264.390

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: N-methylpiperazines Thiosemicarbazides Trialkylamines Azacyclic compounds Organosulfur compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Toluene - N-alkylpiperazine - N-methylpiperazine - 1,4-diazinane - Piperazine - Thiosemicarbazide - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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

Propiedades químicas y físicas

• Peso molecular: 264.390 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 264.141 Da
• Monoisotopic Mass: 264.141 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 276.000
• 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