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

• ChemBase ID: 113624
• Molecular Formular: C15H13N3S
• Molecular Mass: 267.34882
• Monoisotopic Mass: 267.08301843
• SMILES: c1(c([nH]c2c1cccc2)c1ccccc1)SC(=N)N
• Canonical SMILES: NC(=N)Sc1c([nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C15H13N3S/c16-15(17)19-14-11-8-4-5-9-12(11)18-13(14)10-6-2-1-3-7-10/h1-9,18H,(H3,16,17)
• InChIKey: IYXKHTSVRKAEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01574758
• PubChem SID: 162098887
• PubChem CID: 1988437

CALCULATED PROPERTIES

• Acid pKa: 13.694579
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.0516629
• LogD (pH = 7.4): 1.4887836
• Log P: 3.4573324
• Molar Refractivity: 91.0047 cm^3
• Polarizability: 33.388584 Å^3
• Polar Surface Area: 65.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.493

Product Information

• Purity: 95+%
• Salt Data: HI