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

• ChemBase ID: 113609
• Molecular Formular: C16H14ClN3S
• Molecular Mass: 315.82046
• Monoisotopic Mass: 315.05969614
• SMILES: n1(cc(c2c1cccc2)SC(=N)N)Cc1ccc(Cl)cc1
• Canonical SMILES: NC(=N)Sc1cn(c2c1cccc2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H14ClN3S/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: VOWSUHCXOKVQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04440720
• PubChem SID: 162098439
• PubChem CID: 2049436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.035532
• LogD (pH = 7.4): 2.441123
• Log P: 4.4423
• Molar Refractivity: 100.3051 cm^3
• Polarizability: 35.523083 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.343

Product Information

• Purity: 95+%
• Salt Data: HI