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

• ChemBase ID: 113623
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: c1(c([nH]c2c1cccc2)C)SC(=N)N
• Canonical SMILES: NC(=N)Sc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C10H11N3S/c1-6-9(14-10(11)12)7-4-2-3-5-8(7)13-6/h2-5,13H,1H3,(H3,11,12)
• InChIKey: ZPRYXKKXQDEZCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methyl-1H-indol-3-yl)sulfanyl]methanimidamide
• IUPAC Traditional name: [(2-methyl-1H-indol-3-yl)sulfanyl]methanimidamide
• Synonyms: 2-(2-Methyl-1H-indol-3-yl)-isothiourea hydroiodide

Database IDs

• CAS Number: 72610-15-2
• MDL Number: MFCD01574765
• PubChem SID: 162099258
• PubChem CID: 2770970

CALCULATED PROPERTIES

• Acid pKa: 14.948621
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.3176226
• LogD (pH = 7.4): 0.07208423
• Log P: 2.0896673
• Molar Refractivity: 71.1407 cm^3
• Polarizability: 24.084667 Å^3
• Polar Surface Area: 65.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.831

Product Information

• Purity: 95+%
• Salt Data: HI