5-(propylamino)-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 249712
• Molecular Formular: C5H9N3S2
• Molecular Mass: 175.27506
• Monoisotopic Mass: 175.0237893
• SMILES: s1c(nnc1NCCC)S
• Canonical SMILES: CCCNc1nnc(s1)S
• InChI: InChI=1S/C5H9N3S2/c1-2-3-6-4-7-8-5(9)10-4/h2-3H2,1H3,(H,6,7)(H,8,9)
• InChIKey: NJQJHXZXNVNCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07314187
• PubChem SID: 164305622
• PubChem CID: 4962618

CALCULATED PROPERTIES

• Acid pKa: 7.077997
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5512087
• LogD (pH = 7.4): 1.1037776
• Log P: 1.5621076
• Molar Refractivity: 47.812 cm^3
• Polarizability: 17.023258 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.368

Product Information

• Purity: 95%