5-(pyridin-2-yl)thiophene-2-carbothioamide

• ChemBase ID: 80451
• Molecular Formular: C10H8N2S2
• Molecular Mass: 220.31392
• Monoisotopic Mass: 220.01289027
• SMILES: s1c(ccc1c1ncccc1)C(=S)N
• Canonical SMILES: NC(=S)c1ccc(s1)c1ccccn1
• InChI: InChI=1S/C10H8N2S2/c11-10(13)9-5-4-8(14-9)7-3-1-2-6-12-7/h1-6H,(H2,11,13)
• InChIKey: VOYHCOULKKDLRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-2-yl)thiophene-2-carbothioamide
• IUPAC Traditional name: 5-(pyridin-2-yl)thiophene-2-carbothioamide
• Synonyms: 5-(Pyridin-2-yl)thiophene-2-carbothioamide; 5-(2-pyridinyl)-2-thiophenecarbothioamide

Database IDs

• CAS Number: 306934-91-8
• MDL Number: MFCD02677740
• PubChem SID: 162067571
• PubChem CID: 2776127

CALCULATED PROPERTIES

• Acid pKa: 15.175658
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4361947
• LogD (pH = 7.4): 2.4387143
• Log P: 2.4387465
• Molar Refractivity: 62.4086 cm^3
• Polarizability: 25.28701 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%