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

• ChemBase ID: 114658
• Molecular Formular: C15H14N2S2
• Molecular Mass: 286.41506
• Monoisotopic Mass: 286.05984046
• SMILES: c1(nc2c(s1)cc(SC)cc2)NCc1ccccc1
• Canonical SMILES: CSc1ccc2c(c1)sc(n2)NCc1ccccc1
• InChI: InChI=1S/C15H14N2S2/c1-18-12-7-8-13-14(9-12)19-15(17-13)16-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: MSNOIMAMJPYPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-(methylsulfanyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-benzyl-6-(methylsulfanyl)-1,3-benzothiazol-2-amine
• Synonyms: N-benzyl-6-(methylthio)-1,3-benzothiazol-2-amine

Database IDs

• PubChem SID: 162106971
• PubChem CID: 7513161

CALCULATED PROPERTIES

• Acid pKa: 14.504876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.620364
• LogD (pH = 7.4): 4.6231546
• Log P: 4.62319
• Molar Refractivity: 84.1673 cm^3
• Polarizability: 33.097588 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.385

Product Information

• Purity: 95+%