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

• ChemBase ID: 115695
• Molecular Formular: C17H16FN3S
• Molecular Mass: 313.3924432
• Monoisotopic Mass: 313.10489675
• SMILES: n1(c(c(c2c1cccc2)SC(=N)N)C)Cc1ccc(F)cc1
• Canonical SMILES: NC(=N)Sc1c(C)n(c2c1cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H16FN3S/c1-11-16(22-17(19)20)14-4-2-3-5-15(14)21(11)10-12-6-8-13(18)9-7-12/h2-9H,10H2,1H3,(H3,19,20)
• InChIKey: LCCABSPBLTVCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661016
• PubChem SID: 162101407
• PubChem CID: 33678156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7733339
• LogD (pH = 7.4): 2.1662958
• Log P: 4.180518
• Molar Refractivity: 100.8664 cm^3
• Polarizability: 35.065964 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.162

Product Information

• Purity: 95+%
• Salt Data: HI