({1-[2-oxo-2-(piperidin-1-yl)ethyl]-1H-indol-3-yl}sulfanyl)methanimidamide

• ChemBase ID: 115680
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: n1(cc(c2c1cccc2)SC(=N)N)CC(=O)N1CCCCC1
• Canonical SMILES: NC(=N)Sc1cn(c2c1cccc2)CC(=O)N1CCCCC1
• InChI: InChI=1S/C16H20N4OS/c17-16(18)22-14-10-20(13-7-3-2-6-12(13)14)11-15(21)19-8-4-1-5-9-19/h2-3,6-7,10H,1,4-5,8-9,11H2,(H3,17,18)
• InChIKey: YESOTHDDWPREKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-oxo-2-(piperidin-1-yl)ethyl]-1H-indol-3-yl}sulfanyl)methanimidamide
• IUPAC Traditional name: ({1-[2-oxo-2-(piperidin-1-yl)ethyl]indol-3-yl}sulfanyl)methanimidamide
• Synonyms: 1-(2-oxo-2-piperidin-1-ylethyl)-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD16661009
• PubChem SID: 162100361
• PubChem CID: 33678108

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.32421237
• LogD (pH = 7.4): 0.081806384
• Log P: 2.082541
• Molar Refractivity: 100.7299 cm^3
• Polarizability: 35.66618 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.261

Product Information

• Purity: 95+%
• Salt Data: HI