4-(1-Adamantyl)-3-thiosemicarbazide - ≥95% , CAS No.52662-65-4

CAS: 52662-65-4 Cat. No.: A1072069 Peso molecular: 225.36 Número EC: 673-044-7 PubChem CID: 762709

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1C2CC3CC1CC(C2)(C3)NC(=S)NN
• IUPAC Name: 1-(1-adamantyl)-3-aminothiourea
• InChIKey: XIOUDVJTOYVRTB-UHFFFAOYSA-N
• INCHI: 1S/C11H19N3S/c12-14-10(15)13-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6,12H2,(H2,13,14,15)
• Isómeros SMILES: C1C2CC3CC1CC(C2)(C3)NC(=S)NN
• PubChem CID: 762709
• Peso molecular: 225.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Hydrazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Hydrazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiosemicarbazides
• Alternative Parents: Organosulfur compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Thiosemicarbazide - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiosemicarbazides. These are compounds containing a derivative of thiosemicarbazide with the general structure R1N(R2)N(R3)C(=S)N(R4)R5 (R1-R5=H, alkyl, aryl) where the ketone group has carbonyl group has been replaced with a thiocarbonyl 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

• Punto de fusión (°C): 196-197°
• Peso molecular: 225.360 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 225.13 Da
• Monoisotopic Mass: 225.13 Da
• Topological Polar Surface Area: 82.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 248.000
• 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