Cinnamaldehyde, thiosemicarbazone , CAS No.5351-70-2

CAS: 5351-70-2 Cat. No.: C928532 Formula: C₁₀H₁₁N₃S Peso molecolare: 205.28 PubChem CID: 7245310

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: C1=CC=C(C=C1)C=CC=NNC(=S)N
• IUPAC Name: [(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
• InChIKey: SHUQFXIRXYXNOZ-HCFISPQYSA-N
• INCHI: 1S/C10H11N3S/c11-10(14)13-12-8-4-7-9-5-2-1-3-6-9/h1-8H,(H3,11,13,14)/b7-4+,12-8+
• Isomeri SMILES: C1=CC=C(C=C1)/C=C/C=N/NC(=S)N
• PubChem CID: 7245310
• Peso molecolare: 205.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Thiosemicarbazones Organosulfur compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Thiosemicarbazone - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene 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

Proprietà chimiche e fisiche

• Peso molecolare: 205.280 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 205.067 Da
• Monoisotopic Mass: 205.067 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 230.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 2
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1