{[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl}methanimidamide

• ChemBase ID: 116568
• Molecular Formular: C15H12BrN3S
• Molecular Mass: 346.24488
• Monoisotopic Mass: 344.9935304
• SMILES: c1(c([nH]c2c1cccc2)c1ccc(cc1)Br)SC(=N)N
• Canonical SMILES: Brc1ccc(cc1)c1[nH]c2c(c1SC(=N)N)cccc2
• InChI: InChI=1S/C15H12BrN3S/c16-10-7-5-9(6-8-10)13-14(20-15(17)18)11-3-1-2-4-12(11)19-13/h1-8,19H,(H3,17,18)
• InChIKey: DSCJPVJOAVYIEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl}methanimidamide
• IUPAC Traditional name: {[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl}methanimidamide
• Synonyms: 2-(4-Bromophenyl)-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD16661044
• PubChem SID: 162101738
• PubChem CID: 33678732

CALCULATED PROPERTIES

• Acid pKa: 13.687357
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.8204207
• LogD (pH = 7.4): 2.2576838
• Log P: 4.226085
• Molar Refractivity: 98.6275 cm^3
• Polarizability: 35.8746 Å^3
• Polar Surface Area: 65.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.291

Product Information

• Purity: 95+%
• Salt Data: HI