4-(4-bromophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-amine

• ChemBase ID: 233800
• Molecular Formular: C17H15BrN2S
• Molecular Mass: 359.2834
• Monoisotopic Mass: 358.01393149
• SMILES: n1c(scc1c1ccc(cc1)Br)NCCc1ccccc1
• Canonical SMILES: Brc1ccc(cc1)c1csc(n1)NCCc1ccccc1
• InChI: InChI=1S/C17H15BrN2S/c18-15-8-6-14(7-9-15)16-12-21-17(20-16)19-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,19,20)
• InChIKey: IRISWUFIEOUHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-bromophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-bromophenyl)-N-(2-phenylethyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD04623108
• PubChem SID: 164289710
• PubChem CID: 2397111

CALCULATED PROPERTIES

• Acid pKa: 15.798193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.602829
• LogD (pH = 7.4): 5.6040144
• Log P: 5.604029
• Molar Refractivity: 92.6881 cm^3
• Polarizability: 36.038883 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.1

Product Information

• Purity: 95%