2-(ethylsulfanyl)-4-phenyl-1,3-thiazol-5-amine

• ChemBase ID: 116791
• Molecular Formular: C11H12N2S2
• Molecular Mass: 236.35638
• Monoisotopic Mass: 236.04419039
• SMILES: s1c(c(nc1SCC)c1ccccc1)N
• Canonical SMILES: CCSc1sc(c(n1)c1ccccc1)N
• InChI: InChI=1S/C11H12N2S2/c1-2-14-11-13-9(10(12)15-11)8-6-4-3-5-7-8/h3-7H,2,12H2,1H3
• InChIKey: VLMOIBGBFGVAHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)-4-phenyl-1,3-thiazol-5-amine
• IUPAC Traditional name: 2-(ethylsulfanyl)-4-phenyl-1,3-thiazol-5-amine
• Synonyms: 2-(ethylthio)-4-phenyl-1,3-thiazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD16661050
• PubChem SID: 162101809
• PubChem CID: 25808448

CALCULATED PROPERTIES

• Acid pKa: 19.945175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5676177
• LogD (pH = 7.4): 3.5676806
• Log P: 3.5676816
• Molar Refractivity: 66.9209 cm^3
• Polarizability: 26.950815 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.891

Product Information

• Purity: 95+%
• Salt Data: HCl