4-({[(3,5-dimethoxyphenyl)methyl]sulfanyl}methyl)-1,3-thiazol-2-amine

• ChemBase ID: 117266
• Molecular Formular: C13H16N2O2S2
• Molecular Mass: 296.40834
• Monoisotopic Mass: 296.06531976
• SMILES: n1c(scc1CSCc1cc(cc(c1)OC)OC)N
• Canonical SMILES: COc1cc(CSCc2csc(n2)N)cc(c1)OC
• InChI: InChI=1S/C13H16N2O2S2/c1-16-11-3-9(4-12(5-11)17-2)6-18-7-10-8-19-13(14)15-10/h3-5,8H,6-7H2,1-2H3,(H2,14,15)
• InChIKey: QSAZXSKGBDFZAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(3,5-dimethoxyphenyl)methyl]sulfanyl}methyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-({[(3,5-dimethoxyphenyl)methyl]sulfanyl}methyl)-1,3-thiazol-2-amine
• Synonyms: 4-{[(3,5-dimethoxybenzyl)thio]methyl}-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD09864142
• PubChem SID: 162102086
• PubChem CID: 42281854

CALCULATED PROPERTIES

• Acid pKa: 16.69368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4988074
• LogD (pH = 7.4): 2.5371473
• Log P: 2.5376601
• Molar Refractivity: 80.1 cm^3
• Polarizability: 30.623898 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.665

Product Information

• Purity: 95+%