2-[3-(carbamimidoylsulfanyl)-1H-indol-1-yl]-N,N-diethylacetamide

• ChemBase ID: 115689
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: n1(cc(c2c1cccc2)SC(=N)N)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1cc(c2c1cccc2)SC(=N)N)CC
• InChI: InChI=1S/C15H20N4OS/c1-3-18(4-2)14(20)10-19-9-13(21-15(16)17)11-7-5-6-8-12(11)19/h5-9H,3-4,10H2,1-2H3,(H3,16,17)
• InChIKey: WHTHQYZGUBMBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(carbamimidoylsulfanyl)-1H-indol-1-yl]-N,N-diethylacetamide
• IUPAC Traditional name: 2-[3-(carbamimidoylsulfanyl)indol-1-yl]-N,N-diethylacetamide
• Synonyms: 1-[2-(diethylamino)-2-oxoethyl]-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD16661041
• PubChem SID: 162100129
• PubChem CID: 28288216

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.46096262
• LogD (pH = 7.4): -0.054943837
• Log P: 1.9457908
• Molar Refractivity: 98.0851 cm^3
• Polarizability: 34.555275 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.969

Product Information

• Purity: 95+%
• Salt Data: HI