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

• ChemBase ID: 250518
• Molecular Formular: C6H11N3S2
• Molecular Mass: 189.30164
• Monoisotopic Mass: 189.03943937
• SMILES: s1c(nnc1S)NC(CC)C
• Canonical SMILES: CC(Nc1nnc(s1)S)CC
• InChI: InChI=1S/C6H11N3S2/c1-3-4(2)7-5-8-9-6(10)11-5/h4H,3H2,1-2H3,(H,7,8)(H,9,10)
• InChIKey: MWKXOVRSXKLPFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07352284
• PubChem SID: 164306428
• PubChem CID: 16226775

CALCULATED PROPERTIES

• Acid pKa: 7.209622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9706045
• LogD (pH = 7.4): 1.5966389
• Log P: 1.9786826
• Molar Refractivity: 52.2308 cm^3
• Polarizability: 18.851696 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): 2.677

Product Information

• Purity: 95%