N-benzyl-4-(propan-2-yl)-1,3-benzothiazol-2-amine

• ChemBase ID: 234210
• Molecular Formular: C17H18N2S
• Molecular Mass: 282.40322
• Monoisotopic Mass: 282.11906959
• SMILES: n1c(sc2c1c(C(C)C)ccc2)NCc1ccccc1
• Canonical SMILES: CC(c1cccc2c1nc(s2)NCc1ccccc1)C
• InChI: InChI=1S/C17H18N2S/c1-12(2)14-9-6-10-15-16(14)19-17(20-15)18-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,18,19)
• InChIKey: OBKLIQZUJWYAFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-(propan-2-yl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-benzyl-4-isopropyl-1,3-benzothiazol-2-amine
• Synonyms: N-benzyl-4-isopropyl-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD05264092
• PubChem SID: 164290120
• PubChem CID: 2078826

CALCULATED PROPERTIES

• Acid pKa: 14.845565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2356997
• LogD (pH = 7.4): 5.239928
• Log P: 5.239982
• Molar Refractivity: 85.5992 cm^3
• Polarizability: 33.677597 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.502

Product Information

• Purity: 95%