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

• ChemBase ID: 115679
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: n1(cc(c2c1cccc2)SC(=N)N)CC(=O)N1CCOCC1
• Canonical SMILES: NC(=N)Sc1cn(c2c1cccc2)CC(=O)N1CCOCC1
• InChI: InChI=1S/C15H18N4O2S/c16-15(17)22-13-9-19(12-4-2-1-3-11(12)13)10-14(20)18-5-7-21-8-6-18/h1-4,9H,5-8,10H2,(H3,16,17)
• InChIKey: SWQJNBQEFMRNPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661007
• PubChem SID: 162101358
• PubChem CID: 33678103

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3930789
• LogD (pH = 7.4): -0.9870602
• Log P: 1.0136744
• Molar Refractivity: 97.6624 cm^3
• Polarizability: 34.51089 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.853

Product Information

• Purity: 95+%
• Salt Data: HI