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

• ChemBase ID: 113601
• Molecular Formular: C16H14BrN3S
• Molecular Mass: 360.27146
• Monoisotopic Mass: 359.00918046
• SMILES: n1(cc(c2c1cccc2)SC(=N)N)Cc1ccc(Br)cc1
• Canonical SMILES: NC(=N)Sc1cn(c2c1cccc2)Cc1ccc(cc1)Br
• InChI: InChI=1S/C16H14BrN3S/c17-12-7-5-11(6-8-12)9-20-10-15(21-16(18)19)13-3-1-2-4-14(13)20/h1-8,10H,9H2,(H3,18,19)
• InChIKey: YBHGMZFJGFTXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04971633
• PubChem SID: 162098808
• PubChem CID: 2049420

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2002401
• LogD (pH = 7.4): 2.605831
• Log P: 4.607008
• Molar Refractivity: 103.1231 cm^3
• Polarizability: 36.301643 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.549

Product Information

• Purity: 95+%
• Salt Data: HI