N-benzyl-4,5-dimethyl-1,3-benzothiazol-2-amine

• ChemBase ID: 116299
• Molecular Formular: C16H16N2S
• Molecular Mass: 268.37664
• Monoisotopic Mass: 268.10341952
• SMILES: n1c(sc2c1c(c(cc2)C)C)NCc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1C)nc(s2)NCc1ccccc1
• InChI: InChI=1S/C16H16N2S/c1-11-8-9-14-15(12(11)2)18-16(19-14)17-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,18)
• InChIKey: YINHAMNLGKIBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4,5-dimethyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-benzyl-4,5-dimethyl-1,3-benzothiazol-2-amine
• Synonyms: N-benzyl-4,5-dimethyl-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD05263763
• PubChem SID: 162101701
• PubChem CID: 3858774

CALCULATED PROPERTIES

• Acid pKa: 14.95713
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0080385
• LogD (pH = 7.4): 5.0216393
• Log P: 5.021816
• Molar Refractivity: 81.4908 cm^3
• Polarizability: 31.7486 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 4.348
• Hydrophobicity(logP): 5.023

Product Information

• Purity: 95%; 95+%