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

• ChemBase ID: 113606
• Molecular Formular: C17H17N3S
• Molecular Mass: 295.40198
• Monoisotopic Mass: 295.11431856
• SMILES: n1(cc(c2c1cccc2)SC(=N)N)Cc1ccc(cc1)C
• Canonical SMILES: NC(=N)Sc1cn(c2c1cccc2)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H17N3S/c1-12-6-8-13(9-7-12)10-20-11-16(21-17(18)19)14-4-2-3-5-15(14)20/h2-9,11H,10H2,1H3,(H3,18,19)
• InChIKey: AYWMOCBHKLFSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04440717
• PubChem SID: 162098964
• PubChem CID: 2049430

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9449089
• LogD (pH = 7.4): 2.3504999
• Log P: 4.3516765
• Molar Refractivity: 100.5415 cm^3
• Polarizability: 35.486824 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.049

Product Information

• Purity: 95+%
• Salt Data: HI