N-benzyl-4,6-dimethyl-1,3-benzothiazol-2-amine

• ChemBase ID: 229964
• Molecular Formular: C16H16N2S
• Molecular Mass: 268.37664
• Monoisotopic Mass: 268.10341952
• SMILES: n1c(sc2c1c(cc(c2)C)C)NCc1ccccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)sc(n2)NCc1ccccc1
• InChI: InChI=1S/C16H16N2S/c1-11-8-12(2)15-14(9-11)19-16(18-15)17-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,18)
• InChIKey: ZLWZQKHVKYVBNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4,6-dimethyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-benzyl-4,6-dimethyl-1,3-benzothiazol-2-amine
• Synonyms: Benzyl-(4,6-dimethyl-benzothiazol-2-yl)-amine

Database IDs

• MDL Number: MFCD03653100
• PubChem SID: 164285874
• PubChem CID: 2376092

CALCULATED PROPERTIES

• Acid pKa: 14.964175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.013641
• LogD (pH = 7.4): 5.021712
• Log P: 5.021816
• Molar Refractivity: 81.4908 cm^3
• Polarizability: 31.746603 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.073

Product Information

• Purity: 95%