5-[(propan-2-yl)amino]-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 234623
• Molecular Formular: C5H9N3S2
• Molecular Mass: 175.27506
• Monoisotopic Mass: 175.0237893
• SMILES: s1c(nnc1S)NC(C)C
• Canonical SMILES: CC(Nc1nnc(s1)S)C
• InChI: InChI=1S/C5H9N3S2/c1-3(2)6-4-7-8-5(9)10-4/h3H,1-2H3,(H,6,7)(H,8,9)
• InChIKey: MYJGHPKZGZWYOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(propan-2-yl)amino]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-(isopropylamino)-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(isopropylamino)-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD06335206
• PubChem SID: 164290533
• PubChem CID: 2115259

CALCULATED PROPERTIES

• Acid pKa: 7.0753007
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4451945
• LogD (pH = 7.4): 0.9961994
• Log P: 1.4561602
• Molar Refractivity: 47.7068 cm^3
• Polarizability: 17.023302 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.388

Product Information

• Purity: 95%