4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbothioamide

• ChemBase ID: 268194
• Molecular Formular: C8H10N2S2
• Molecular Mass: 198.3084
• Monoisotopic Mass: 198.02854033
• SMILES: N1(C(=S)N)Cc2c(scc2)CC1
• Canonical SMILES: NC(=S)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C8H10N2S2/c9-8(11)10-3-1-7-6(5-10)2-4-12-7/h2,4H,1,3,5H2,(H2,9,11)
• InChIKey: JCDUZQVUBGLYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbothioamide
• IUPAC Traditional name: 4H,6H,7H-thieno[3,2-c]pyridine-5-carbothioamide
• Synonyms: 4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbothioamide

Database IDs

• MDL Number: MFCD09730901
• PubChem SID: 164324104
• PubChem CID: 16784168

CALCULATED PROPERTIES

• Acid pKa: 14.717139
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.6506307
• LogD (pH = 7.4): 1.6506308
• Log P: 1.6506308
• Molar Refractivity: 55.8494 cm^3
• Polarizability: 21.316883 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.041

Product Information

• Purity: 95%