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

• ChemBase ID: 117265
• Molecular Formular: C11H11FN2S2
• Molecular Mass: 254.3468432
• Monoisotopic Mass: 254.03476858
• SMILES: n1c(scc1CSCc1ccc(F)cc1)N
• Canonical SMILES: Fc1ccc(cc1)CSCc1csc(n1)N
• InChI: InChI=1S/C11H11FN2S2/c12-9-3-1-8(2-4-9)5-15-6-10-7-16-11(13)14-10/h1-4,7H,5-6H2,(H2,13,14)
• InChIKey: XXLUMPMEWNMSBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09864141
• PubChem SID: 162102747
• PubChem CID: 42281853

CALCULATED PROPERTIES

• Acid pKa: 16.69368
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.956852
• LogD (pH = 7.4): 2.9951918
• Log P: 2.9957047
• Molar Refractivity: 67.39 cm^3
• Polarizability: 25.25647 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.795

Product Information

• Purity: 95+%