1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C18H27F3IN3O2S — CID 111690139

IUPAC1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCC1(SC)CCOCC1.I
InChIInChI=1S/C18H26F3N3O2S.HI/c1-3-22-16(24-13-17(27-2)8-10-25-11-9-17)23-12-14-6-4-5-7-15(14)26-18(19,20)21;/h4-7H,3,8-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyIMBXOKOADRFVDI-UHFFFAOYSA-N
MW533.40 g/mol
LogP4.17
Rot. Bonds7

About 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111690139) has the molecular formula C18H27F3IN3O2S and a molecular weight of 533.40 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111690139
Molecular FormulaC18H27F3IN3O2S
Molecular Weight533.40 g/mol
Exact Mass533.08
IUPAC Name1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCC1(SC)CCOCC1.I
InChIInChI=1S/C18H26F3N3O2S.HI/c1-3-22-16(24-13-17(27-2)8-10-25-11-9-17)23-12-14-6-4-5-7-15(14)26-18(19,20)21;/h4-7H,3,8-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyIMBXOKOADRFVDI-UHFFFAOYSA-N
XLogP4.17
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.40
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111513815
1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111520937
1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847405
1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111690138
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109396072
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690057
1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848366
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690141
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848100
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847716
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847454
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111794968

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111690139) is 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC(F)(F)F)NCC1(SC)CCOCC1.I.
What is the InChIKey of 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is IMBXOKOADRFVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2S.HI/c1-3-22-16(24-13-17(27-2)8-10-25-11-9-17)23-12-14-6-4-5-7-15(14)26-18(19,20)21;/h4-7H,3,8-13H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 533.40 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111690139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).