1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine

C18H26F3N3O3S — CID 111499219

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(OC(C)(C)C)cc1C(F)(F)F)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H26F3N3O3S/c1-17(2,3)27-14-6-5-12(15(9-14)18(19,20)21)10-23-16(22-4)24-13-7-8-28(25,26)11-13/h5-6,9,13H,7-8,10-11H2,1-4H3,(H2,22,23,24)
InChIKeyWFJVAULNPRJGEM-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.73
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111499219) has the molecular formula C18H26F3N3O3S and a molecular weight of 421.49 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111499219
Molecular FormulaC18H26F3N3O3S
Molecular Weight421.49 g/mol
Exact Mass421.16
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(OC(C)(C)C)cc1C(F)(F)F)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H26F3N3O3S/c1-17(2,3)27-14-6-5-12(15(9-14)18(19,20)21)10-23-16(22-4)24-13-7-8-28(25,26)11-13/h5-6,9,13H,7-8,10-11H2,1-4H3,(H2,22,23,24)
InChIKeyWFJVAULNPRJGEM-UHFFFAOYSA-N
XLogP2.73
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.73
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'}

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Related Compounds

1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111835089
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111694685
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111772301
1-[(5-cyano-2-fluorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111498263
3-[[N'-methyl-N-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111694781
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529501
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111142228
1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109440692
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111143547
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141924
1-(1,1-dioxothiolan-3-yl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111141349

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine (CID 111499219) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(OC(C)(C)C)cc1C(F)(F)F)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is WFJVAULNPRJGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O3S/c1-17(2,3)27-14-6-5-12(15(9-14)18(19,20)21)10-23-16(22-4)24-13-7-8-28(25,26)11-13/h5-6,9,13H,7-8,10-11H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 421.49 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111499219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).