5-(pyridin-4-yl)-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 58949
• Molecular Formular: C7H5N3S2
• Molecular Mass: 195.2647
• Monoisotopic Mass: 194.99248918
• SMILES: n1nc(sc1c1ccncc1)S
• Canonical SMILES: Sc1nnc(s1)c1ccncc1
• InChI: InChI=1S/C7H5N3S2/c11-7-10-9-6(12-7)5-1-3-8-4-2-5/h1-4H,(H,10,11)
• InChIKey: BSPHQWQMWIUIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-4-yl)-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-(pyridin-4-yl)-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-Pyridin-4-yl-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD06617141
• PubChem SID: 162063712
• PubChem CID: 5300214

CALCULATED PROPERTIES

• Acid pKa: 6.8589835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3136936
• LogD (pH = 7.4): 0.7351236
• Log P: 1.3328469
• Molar Refractivity: 61.817 cm^3
• Polarizability: 19.709265 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false