[(1,2-dimethyl-1H-indol-3-yl)sulfanyl]methanimidamide

• ChemBase ID: 115691
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: c1(c(n(c2c1cccc2)C)C)SC(=N)N
• Canonical SMILES: NC(=N)Sc1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C11H13N3S/c1-7-10(15-11(12)13)8-5-3-4-6-9(8)14(7)2/h3-6H,1-2H3,(H3,12,13)
• InChIKey: NSDYLTVZPYDTLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,2-dimethyl-1H-indol-3-yl)sulfanyl]methanimidamide
• IUPAC Traditional name: [(1,2-dimethylindol-3-yl)sulfanyl]methanimidamide
• Synonyms: 1,2-dimethyl-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD16661000
• PubChem SID: 162100130
• PubChem CID: 33678138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.09386937
• LogD (pH = 7.4): 0.29822376
• Log P: 2.3133433
• Molar Refractivity: 76.0374 cm^3
• Polarizability: 25.847311 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.221

Product Information

• Purity: 95+%
• Salt Data: HI