5-{[(4-methoxyphenyl)methyl]amino}-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 250780
• Molecular Formular: C10H11N3OS2
• Molecular Mass: 253.34384
• Monoisotopic Mass: 253.03435399
• SMILES: s1c(nnc1S)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNc1nnc(s1)S
• InChI: InChI=1S/C10H11N3OS2/c1-14-8-4-2-7(3-5-8)6-11-9-12-13-10(15)16-9/h2-5H,6H2,1H3,(H,11,12)(H,13,15)
• InChIKey: YCTHJAIKZNBJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-methoxyphenyl)methyl]amino}-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-{[(4-methoxyphenyl)methyl]amino}-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(4-methoxybenzyl)amino]-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD08271793
• PubChem SID: 164306690
• PubChem CID: 2737951

CALCULATED PROPERTIES

• Acid pKa: 6.9919314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.236331
• LogD (pH = 7.4): 1.7380242
• Log P: 2.249579
• Molar Refractivity: 69.6152 cm^3
• Polarizability: 25.427214 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 0.917

Product Information

• Purity: 95%