4-phenylpyridine-2-carbothioamide

• ChemBase ID: 300199
• Molecular Formular: C12H10N2S
• Molecular Mass: 214.2862
• Monoisotopic Mass: 214.05646933
• SMILES: c1ccc(cc1)c1ccnc(c1)C(=S)N
• Canonical SMILES: NC(=S)c1nccc(c1)c1ccccc1
• InChI: InChI=1S/C12H10N2S/c13-12(15)11-8-10(6-7-14-11)9-4-2-1-3-5-9/h1-8H,(H2,13,15)
• InChIKey: ZVJKVMYMCJFXAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylpyridine-2-carbothioamide
• IUPAC Traditional name: 4-phenylpyridine-2-carbothioamide
• Synonyms: 4-Phenylpyridine-2-thiocarboxamide

Database IDs

• MDL Number: MFCD22683007

CALCULATED PROPERTIES

• Acid pKa: 14.031784
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.527562
• LogD (pH = 7.4): 2.5291388
• Log P: 2.529159
• Molar Refractivity: 65.7346 cm^3
• Polarizability: 26.710718 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%