[(1-benzyl-2-methyl-1H-indol-3-yl)sulfanyl]methanimidamide

• ChemBase ID: 115693
• Molecular Formular: C17H17N3S
• Molecular Mass: 295.40198
• Monoisotopic Mass: 295.11431856
• SMILES: n1(c(c(c2c1cccc2)SC(=N)N)C)Cc1ccccc1
• Canonical SMILES: NC(=N)Sc1c(C)n(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C17H17N3S/c1-12-16(21-17(18)19)14-9-5-6-10-15(14)20(12)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H3,18,19)
• InChIKey: PZZWSKVCPINBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-benzyl-2-methyl-1H-indol-3-yl)sulfanyl]methanimidamide
• IUPAC Traditional name: [(1-benzyl-2-methylindol-3-yl)sulfanyl]methanimidamide
• Synonyms: 1-Benzyl-2-methyl-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD16661034
• PubChem SID: 162101359
• PubChem CID: 33678147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6306319
• LogD (pH = 7.4): 2.023594
• Log P: 4.0378165
• Molar Refractivity: 100.65 cm^3
• Polarizability: 35.484882 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.009

Product Information

• Purity: 95+%
• Salt Data: HI