5-[(2-ethyl-6-methylphenyl)amino]-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 250620
• Molecular Formular: C11H13N3S2
• Molecular Mass: 251.37102
• Monoisotopic Mass: 251.05508943
• SMILES: c1(sc(nn1)S)Nc1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1Nc1nnc(s1)S)C
• InChI: InChI=1S/C11H13N3S2/c1-3-8-6-4-5-7(2)9(8)12-10-13-14-11(15)16-10/h4-6H,3H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: WENYRQHVSJLROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-ethyl-6-methylphenyl)amino]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-[(2-ethyl-6-methylphenyl)amino]-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(2-ethyl-6-methylphenyl)amino]-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD07366448
• PubChem SID: 164306530
• PubChem CID: 7064052

CALCULATED PROPERTIES

• Acid pKa: 7.38615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1159387
• LogD (pH = 7.4): 3.8298104
• Log P: 4.1213365
• Molar Refractivity: 71.5152 cm^3
• Polarizability: 26.415997 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 4.816

Product Information

• Purity: 95%