2-hydroxy-6-methylpyridine-3-carbothioamide

• ChemBase ID: 298062
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: Cc1ccc(c(n1)O)C(=S)N
• Canonical SMILES: Cc1ccc(c(n1)O)C(=S)N
• InChI: InChI=1S/C7H8N2OS/c1-4-2-3-5(6(8)11)7(10)9-4/h2-3H,1H3,(H2,8,11)(H,9,10)
• InChIKey: FOBPPQORLVORNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-methylpyridine-3-carbothioamide
• IUPAC Traditional name: 2-hydroxy-6-methylpyridine-3-carbothioamide
• Synonyms: 2-Hydroxy-6-methylpyridine-3-thiocarboxamide, 97%; 2-Hydroxy-6-methylthionicotinamide; 2-羟基-6-甲基硫代烟酰胺

Database IDs

• CAS Number: 92303-09-8
• MDL Number: MFCD00219002
• PubChem SID: 180683593
• PubChem CID: 2807454

CALCULATED PROPERTIES

• Acid pKa: 10.564807
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5679026
• LogD (pH = 7.4): 1.5682793
• Log P: 1.5683457
• Molar Refractivity: 47.8563 cm^3
• Polarizability: 18.008854 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 97%