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

• ChemBase ID: 230369
• Molecular Formular: C6H11N3S2
• Molecular Mass: 189.30164
• Monoisotopic Mass: 189.03943937
• SMILES: s1c(nnc1NCCCC)S
• Canonical SMILES: CCCCNc1nnc(s1)S
• InChI: InChI=1S/C6H11N3S2/c1-2-3-4-7-5-8-9-6(10)11-5/h2-4H2,1H3,(H,7,8)(H,9,10)
• InChIKey: MXBSQYAEYDLSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66962-52-5
• MDL Number: MFCD03655886
• PubChem SID: 164286279
• PubChem CID: 2386025

CALCULATED PROPERTIES

• Acid pKa: 7.2124023
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9986492
• LogD (pH = 7.4): 1.6261683
• Log P: 2.0066762
• Molar Refractivity: 52.413 cm^3
• Polarizability: 18.851648 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.897

Product Information

• Purity: 95%