(2E)-2-cyano-3-(furan-2-yl)prop-2-enethioamide , CAS No.68029-49-2

CAS: 68029-49-2 Cat. No.: E974608 Peso molecular: 178.21 PubChem CID: 737280

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=COC(=C1)C=C(C#N)C(=S)N
• IUPAC Name: (E)-2-cyano-3-(furan-2-yl)prop-2-enethioamide
• InChIKey: YRAHLPVMEYJNGG-GQCTYLIASA-N
• INCHI: 1S/C8H6N2OS/c9-5-6(8(10)12)4-7-2-1-3-11-7/h1-4H,(H2,10,12)/b6-4+
• Isómeros SMILES: C1=COC(=C1)/C=C(\C#N)/C(=S)N
• PubChem CID: 737280
• Peso molecular: 178.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: Thioamides Furans Thiocarboxylic acid amides Oxacyclic compounds Nitriles Thiocarbonyl compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furan - Thioamide - Heteroaromatic compound - Carbonitrile - Nitrile - Oxacycle - Thiocarboxylic acid amide - Organic nitrogen compound - Thiocarbonyl group - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
• 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: 178.210 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 178.02 Da
• Monoisotopic Mass: 178.02 Da
• Topological Polar Surface Area: 95.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 263.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1