N-benzyl-6-(butan-2-yl)-1,3-benzothiazol-2-amine

• ChemBase ID: 234230
• Molecular Formular: C18H20N2S
• Molecular Mass: 296.4298
• Monoisotopic Mass: 296.13471965
• SMILES: c1(nc2c(s1)cc(cc2)C(CC)C)NCc1ccccc1
• Canonical SMILES: CCC(c1ccc2c(c1)sc(n2)NCc1ccccc1)C
• InChI: InChI=1S/C18H20N2S/c1-3-13(2)15-9-10-16-17(11-15)21-18(20-16)19-12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3,(H,19,20)
• InChIKey: LARGFCLCVXPUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-(butan-2-yl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-benzyl-6-(sec-butyl)-1,3-benzothiazol-2-amine
• Synonyms: N-benzyl-6-sec-butyl-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD05266692
• PubChem SID: 164290140
• PubChem CID: 4464469

CALCULATED PROPERTIES

• Acid pKa: 14.538807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.6804967
• LogD (pH = 7.4): 5.6844997
• Log P: 5.684551
• Molar Refractivity: 90.2002 cm^3
• Polarizability: 35.522945 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.031

Product Information

• Purity: 95%