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

• ChemBase ID: 250621
• Molecular Formular: C10H11N3S2
• Molecular Mass: 237.34444
• Monoisotopic Mass: 237.03943937
• SMILES: c1(sc(nn1)S)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1Nc1nnc(s1)S
• InChI: InChI=1S/C10H11N3S2/c1-2-7-5-3-4-6-8(7)11-9-12-13-10(14)15-9/h3-6H,2H2,1H3,(H,11,12)(H,13,14)
• InChIKey: HKPHXVMOKWOVCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00175277
• PubChem SID: 164306531
• PubChem CID: 2731303

CALCULATED PROPERTIES

• Acid pKa: 7.283602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.601092
• LogD (pH = 7.4): 3.2655685
• Log P: 3.607915
• Molar Refractivity: 66.474 cm^3
• Polarizability: 24.653917 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 4.317

Product Information

• Purity: 95%