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

• ChemBase ID: 113608
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: c1(cn(c2c1cccc2)C)SC(=N)N
• Canonical SMILES: NC(=N)Sc1cn(c2c1cccc2)C
• InChI: InChI=1S/C10H11N3S/c1-13-6-9(14-10(11)12)7-4-2-3-5-8(7)13/h2-6H,1H3,(H3,11,12)
• InChIKey: GNUHVXYYOSTZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-methyl-1H-indol-3-yl)sulfanyl]methanimidamide
• IUPAC Traditional name: [(1-methylindol-3-yl)sulfanyl]methanimidamide
• Synonyms: 1-Methyl-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD04440719
• PubChem SID: 162098937
• PubChem CID: 2049434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.2930193
• LogD (pH = 7.4): 0.111567505
• Log P: 2.113782
• Molar Refractivity: 70.8877 cm^3
• Polarizability: 24.083424 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.963

Product Information

• Purity: 95+%
• Salt Data: HI