2-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1H-1,3-benzodiazol-5-amine

• ChemBase ID: 268593
• Molecular Formular: C16H17N3S
• Molecular Mass: 283.39128
• Monoisotopic Mass: 283.11431856
• SMILES: n1c([nH]c2c1cc(NCc1ccc(SC)cc1)cc2)C
• Canonical SMILES: CSc1ccc(cc1)CNc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C16H17N3S/c1-11-18-15-8-5-13(9-16(15)19-11)17-10-12-3-6-14(20-2)7-4-12/h3-9,17H,10H2,1-2H3,(H,18,19)
• InChIKey: IPSQZYTWEPNARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1H-1,3-benzodiazol-5-amine
• IUPAC Traditional name: 2-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1H-1,3-benzodiazol-5-amine
• Synonyms: 2-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1H-1,3-benzodiazol-5-amine

Database IDs

• MDL Number: MFCD12710076
• PubChem SID: 164324503
• PubChem CID: 43746339

CALCULATED PROPERTIES

• Acid pKa: 13.6122675
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8344029
• LogD (pH = 7.4): 2.7230737
• Log P: 3.2080371
• Molar Refractivity: 86.9745 cm^3
• Polarizability: 33.91686 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 4.069

Product Information

• Purity: 95%