4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-amine

• ChemBase ID: 311811
• Molecular Formular: C13H16N2OS
• Molecular Mass: 248.34394
• Monoisotopic Mass: 248.09833414
• SMILES: n1c(c(sc1N)CCC)c1ccc(cc1)OC
• Canonical SMILES: CCCc1sc(nc1c1ccc(cc1)OC)N
• InChI: InChI=1S/C13H16N2OS/c1-3-4-11-12(15-13(14)17-11)9-5-7-10(16-2)8-6-9/h5-8H,3-4H2,1-2H3,(H2,14,15)
• InChIKey: QCAAHIGZFFWUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-amine
• Synonyms: 4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-amine

Database IDs

• CAS Number: 461436-76-0
• MDL Number: MFCD03249324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.854387
• LogD (pH = 7.4): 3.8971896
• Log P: 3.8977652
• Molar Refractivity: 70.8488 cm^3
• Polarizability: 28.14053 Å^3
• Polar Surface Area: 48.14 Å^2