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

• ChemBase ID: 230368
• Molecular Formular: C12H15N3S2
• Molecular Mass: 265.3976
• Monoisotopic Mass: 265.0707395
• SMILES: s1c(nnc1S)Nc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)Nc1nnc(s1)S
• InChI: InChI=1S/C12H15N3S2/c1-2-3-4-9-5-7-10(8-6-9)13-11-14-15-12(16)17-11/h5-8H,2-4H2,1H3,(H,13,14)(H,15,16)
• InChIKey: UFYJLWRSIFAIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-butylphenyl)amino]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-[(4-butylphenyl)amino]-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(4-Butyl-phenylamino)-[1,3,4]thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD03655883
• PubChem SID: 164286278
• PubChem CID: 2386014

CALCULATED PROPERTIES

• Acid pKa: 7.1227374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4872084
• LogD (pH = 7.4): 4.065402
• Log P: 4.497052
• Molar Refractivity: 75.676 cm^3
• Polarizability: 28.329885 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 5.375

Product Information

• Purity: 95%