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

• ChemBase ID: 250777
• Molecular Formular: C12H15N3S2
• Molecular Mass: 265.3976
• Monoisotopic Mass: 265.0707395
• SMILES: c1(sc(nn1)S)Nc1c(cccc1CC)CC
• Canonical SMILES: CCc1cccc(c1Nc1nnc(s1)S)CC
• InChI: InChI=1S/C12H15N3S2/c1-3-8-6-5-7-9(4-2)10(8)13-11-14-15-12(16)17-11/h5-7H,3-4H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: RZXIGOQQXLXSMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00174867
• PubChem SID: 164306687
• PubChem CID: 7064082

CALCULATED PROPERTIES

• Acid pKa: 7.4513826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.561256
• LogD (pH = 7.4): 4.304029
• Log P: 4.565905
• Molar Refractivity: 76.1162 cm^3
• Polarizability: 28.25396 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 3.585

Product Information

• Purity: 95%