{[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl}methanimidamide

• ChemBase ID: 116569
• Molecular Formular: C16H15N3S
• Molecular Mass: 281.3754
• Monoisotopic Mass: 281.0986685
• SMILES: c1(c([nH]c2c1cccc2)c1ccc(cc1)C)SC(=N)N
• Canonical SMILES: Cc1ccc(cc1)c1[nH]c2c(c1SC(=N)N)cccc2
• InChI: InChI=1S/C16H15N3S/c1-10-6-8-11(9-7-10)14-15(20-16(17)18)12-4-2-3-5-13(12)19-14/h2-9,19H,1H3,(H3,17,18)
• InChIKey: SGSLFKDQGPJOIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl}methanimidamide
• IUPAC Traditional name: {[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl}methanimidamide
• Synonyms: 2-(4-Methylphenyl)-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD16661046
• PubChem SID: 162101577
• PubChem CID: 33678737

CALCULATED PROPERTIES

• Acid pKa: 13.739864
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.565055
• LogD (pH = 7.4): 2.0013654
• Log P: 3.970754
• Molar Refractivity: 96.0459 cm^3
• Polarizability: 35.15072 Å^3
• Polar Surface Area: 65.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.791

Product Information

• Purity: 95+%
• Salt Data: HI