[(1-ethyl-1H-indol-3-yl)sulfanyl]methanimidamide

• ChemBase ID: 113610
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: c1(cn(c2c1cccc2)CC)SC(=N)N
• Canonical SMILES: CCn1cc(c2c1cccc2)SC(=N)N
• InChI: InChI=1S/C11H13N3S/c1-2-14-7-10(15-11(12)13)8-5-3-4-6-9(8)14/h3-7H,2H2,1H3,(H3,12,13)
• InChIKey: AYDDZPJOSPKOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-indol-3-yl)sulfanyl]methanimidamide
• IUPAC Traditional name: [(1-ethylindol-3-yl)sulfanyl]methanimidamide
• Synonyms: 1-Ethyl-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD04440721
• PubChem SID: 162099298
• PubChem CID: 2049438

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.06380224
• LogD (pH = 7.4): 0.46879536
• Log P: 2.4705899
• Molar Refractivity: 75.6363 cm^3
• Polarizability: 25.929808 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.304

Product Information

• Purity: 95+%
• Salt Data: HI