({1-[(2-chlorophenyl)methyl]-1H-indol-3-yl}sulfanyl)methanimidamide

• ChemBase ID: 113611
• Molecular Formular: C16H14ClN3S
• Molecular Mass: 315.82046
• Monoisotopic Mass: 315.05969614
• SMILES: n1(cc(c2c1cccc2)SC(=N)N)Cc1c(Cl)cccc1
• Canonical SMILES: NC(=N)Sc1cn(c2c1cccc2)Cc1ccccc1Cl
• InChI: InChI=1S/C16H14ClN3S/c17-13-7-3-1-5-11(13)9-20-10-15(21-16(18)19)12-6-2-4-8-14(12)20/h1-8,10H,9H2,(H3,18,19)
• InChIKey: OVMNPHWMRCLPLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[(2-chlorophenyl)methyl]-1H-indol-3-yl}sulfanyl)methanimidamide
• IUPAC Traditional name: ({1-[(2-chlorophenyl)methyl]indol-3-yl}sulfanyl)methanimidamide
• Synonyms: 1-(2-Chlorobenzyl)-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD04440723
• PubChem SID: 162098715
• PubChem CID: 2049440

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0355322
• LogD (pH = 7.4): 2.4411275
• Log P: 4.4423
• Molar Refractivity: 100.3051 cm^3
• Polarizability: 35.528694 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.341

Product Information

• Purity: 95+%
• Salt Data: HI