({1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)methanimidamide

• ChemBase ID: 115682
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n1(cc(c2c1cccc2)SC(=N)N)CC(=O)N1CC(OC(C1)C)C
• Canonical SMILES: CC1OC(C)CN(C1)C(=O)Cn1cc(c2c1cccc2)SC(=N)N
• InChI: InChI=1S/C17H22N4O2S/c1-11-7-21(8-12(2)23-11)16(22)10-20-9-15(24-17(18)19)13-5-3-4-6-14(13)20/h3-6,9,11-12H,7-8,10H2,1-2H3,(H3,18,19)
• InChIKey: DFWBTKDSDMDIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)methanimidamide
• IUPAC Traditional name: ({1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]indol-3-yl}sulfanyl)methanimidamide
• Synonyms: 1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD16661154
• PubChem SID: 162100362
• PubChem CID: 45496406

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5599289
• LogD (pH = 7.4): -0.15391015
• Log P: 1.8468244
• Molar Refractivity: 106.5 cm^3
• Polarizability: 38.194115 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.777

Product Information

• Purity: 95+%
• Salt Data: HI