Thionicotinamide - ≥98%(HPLC) , CAS No.4621-66-3

CAS: 4621-66-3 Cat. No.: T161553 分子式: C₆H₆N₂S 分子量: 138.19 EC番号: 225-036-6 PubChem CID: 737155

GRADE & PURITY ≥98%(HPLC)

Synonyms

AS-11018 | BDBM60920 | 3-Thiocarbamoylpyridine | Q27264385 | SCHEMBL259899 | STK400207 | Pyridine-3-carbothioic acid amide | 3-Thioamidopyridine | DTXSID9063536 | 3-Pyridylthiocarboxamide | BRN 0109593 | FT-0635375 | Thio-3-pyridinecarboxamide | 3-Pyridin

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

AS-11018 | BDBM60920 | 3-Thiocarbamoylpyridine | Q27264385 | SCHEMBL259899 | STK400207 | Pyridine-3-carbothioic acid amide | 3-Thioamidopyridine | DTXSID9063536 | 3-Pyridylthiocarboxamide | BRN 0109593 | FT-0635375 | Thio-3-pyridinecarboxamide | 3-Pyridin

仕様と純度

≥98%(HPLC)

保管条件

Room temperature

入荷

Normal

純度

≥98%(HPLC)

名前と識別子

• パブケム・シド: 488191387
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488191387
• カノニカル・スマイル: C1=CC(=CN=C1)C(=S)N
• IUPAC Name: pyridine-3-carbothioamide
• InChIKey: XQWBMZWDJAZPPX-UHFFFAOYSA-N
• INCHI: 1S/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
• 異性体SMILES: C1=CC(=CN=C1)C(=S)N
• RTECS: QS4488000
• PubChem CID: 737155
• 分子量: 138.19
• Reaxy-Rn: 109593

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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 Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Heteroaromatic compound - Thioamide - Azacycle - Thiocarboxylic acid amide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Thiocarbonyl group - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• 説明: 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

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作用メカニズム

化学的性質と物理的性質

• 引火点（°F）: 320°F
• 引火点（°C）: 160℃
• 融点（°C）: 190℃
• 分子量: 138.190 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 138.025 Da
• Monoisotopic Mass: 138.025 Da
• Topological Polar Surface Area: 71.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 114.000
• 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