N'-(butan-2-yl)-1-[(2-phenoxyethyl)sulfanyl]methanimidamide hydrobromide

• ChemBase ID: 266999
• Molecular Formular: C13H21BrN2OS
• Molecular Mass: 333.28764
• Monoisotopic Mass: 332.0557963
• SMILES: C(=N\C(CC)C)(/SCCOc1ccccc1)\N.Br
• Canonical SMILES: CCC(/N=C(/SCCOc1ccccc1)\N)C.Br
• InChI: InChI=1S/C13H20N2OS.BrH/c1-3-11(2)15-13(14)17-10-9-16-12-7-5-4-6-8-12;/h4-8,11H,3,9-10H2,1-2H3,(H2,14,15);1H
• InChIKey: CVKMFEJZHSMBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(butan-2-yl)-1-[(2-phenoxyethyl)sulfanyl]methanimidamide hydrobromide
• IUPAC Traditional name: 1-[(2-phenoxyethyl)sulfanyl]-N'-(sec-butyl)methanimidamide hydrobromide
• Synonyms: N'-(butan-2-yl)-1-[(2-phenoxyethyl)sulfanyl]methanimidamide hydrobromide

Database IDs

• MDL Number: MFCD16547532
• PubChem SID: 164322909
• PubChem CID: 47002896

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9205165
• LogD (pH = 7.4): 1.5478333
• Log P: 3.3174062
• Molar Refractivity: 73.9079 cm^3
• Polarizability: 28.848392 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.266

Product Information

• Purity: 95%