6-(Trifluoromethyl)thionicotinamide - ≥95% , CAS No.386715-34-0

CAS: 386715-34-0 Cat. No.: T700986 Summenformel: C₇H₅F₃N₂S Molekulargewicht: 206.19 EG-Nummer: 671-248-0 PubChem CID: 2777886

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=NC=C1C(=S)N)C(F)(F)F
• IUPAC Name: 6-(trifluoromethyl)pyridine-3-carbothioamide
• InChIKey: PDBGSSVKKHIEBN-UHFFFAOYSA-N
• INCHI: 1S/C7H5F3N2S/c8-7(9,10)5-2-1-4(3-12-5)6(11)13/h1-3H,(H2,11,13)
• Isomere SMILES: C1=CC(=NC=C1C(=S)N)C(F)(F)F
• PubChem CID: 2777886
• Molekulargewicht: 206.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Pyridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Thioamides Heteroaromatic compounds Thiocarboxylic acid amides Azacyclic compounds Thiocarbonyl compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Thioamide - Heteroaromatic compound - Azacycle - Thiocarboxylic acid amide - Alkyl halide - Thiocarbonyl group - Alkyl fluoride - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
• 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 159-161
• Molekulargewicht: 206.190 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 206.013 Da
• Monoisotopic Mass: 206.013 Da
• Topological Polar Surface Area: 71.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 204.000
• 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