({1-[(2,5-dimethylphenyl)methyl]-1H-indol-3-yl}sulfanyl)methanimidamide

• ChemBase ID: 113607
• Molecular Formular: C18H19N3S
• Molecular Mass: 309.42856
• Monoisotopic Mass: 309.12996862
• SMILES: n1(cc(c2c1cccc2)SC(=N)N)Cc1c(ccc(c1)C)C
• Canonical SMILES: NC(=N)Sc1cn(c2c1cccc2)Cc1cc(C)ccc1C
• InChI: InChI=1S/C18H19N3S/c1-12-7-8-13(2)14(9-12)10-21-11-17(22-18(19)20)15-5-3-4-6-16(15)21/h3-9,11H,10H2,1-2H3,(H3,19,20)
• InChIKey: LMXCCNQFERNKFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[(2,5-dimethylphenyl)methyl]-1H-indol-3-yl}sulfanyl)methanimidamide
• IUPAC Traditional name: ({1-[(2,5-dimethylphenyl)methyl]indol-3-yl}sulfanyl)methanimidamide
• Synonyms: 1-(2,5-Dimethylbenzyl)-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD04440718
• PubChem SID: 162099056
• PubChem CID: 2049432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4583302
• LogD (pH = 7.4): 2.863922
• Log P: 4.865098
• Molar Refractivity: 105.5827 cm^3
• Polarizability: 37.252647 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.382

Product Information

• Purity: 95+%
• Salt Data: HI