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

• ChemBase ID: 115686
• Molecular Formular: C15H12ClN3S
• Molecular Mass: 301.79388
• Monoisotopic Mass: 301.04404608
• SMILES: c1(c([nH]c2c1cccc2)c1ccc(cc1)Cl)SC(=N)N
• Canonical SMILES: Clc1ccc(cc1)c1[nH]c2c(c1SC(=N)N)cccc2
• InChI: InChI=1S/C15H12ClN3S/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: ZLXLWKUWAMEGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661045
• PubChem SID: 162101454
• PubChem CID: 33678132

CALCULATED PROPERTIES

• Acid pKa: 13.691525
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.6557103
• LogD (pH = 7.4): 2.092908
• Log P: 4.061377
• Molar Refractivity: 95.8095 cm^3
• Polarizability: 35.154484 Å^3
• Polar Surface Area: 65.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.085

Product Information

• Purity: 95+%
• Salt Data: HI