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

• ChemBase ID: 113600
• Molecular Formular: C16H15N3S
• Molecular Mass: 281.3754
• Monoisotopic Mass: 281.0986685
• SMILES: n1(cc(c2c1cccc2)SC(=N)N)Cc1ccccc1
• Canonical SMILES: NC(=N)Sc1cn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C16H15N3S/c17-16(18)20-15-11-19(10-12-6-2-1-3-7-12)14-9-5-4-8-13(14)15/h1-9,11H,10H2,(H3,17,18)
• InChIKey: VSILOEHJANCMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-benzyl-1H-indol-3-yl)sulfanyl]methanimidamide
• IUPAC Traditional name: [(1-benzylindol-3-yl)sulfanyl]methanimidamide
• Synonyms: 1-Benzyl-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD04440712
• PubChem SID: 162098030
• PubChem CID: 2049418

CALCULATED PROPERTIES

• Molar Refractivity: 95.5003 cm^3
• Polarizability: 33.72141 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4314874
• LogD (pH = 7.4): 1.8370783
• Log P: 3.8382552

PROPERTIES

Physical Property

• Partition Coefficient: 4.751

Product Information

• Purity: 95+%
• Salt Data: HI