1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine

C18H26F3N3O2S — CID 111835115

IUPAC1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
SMILESCCN/C(=N\CCC(C)c1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H26F3N3O2S/c1-3-22-17(24-16-8-10-27(25,26)12-16)23-9-7-13(2)14-5-4-6-15(11-14)18(19,20)21/h4-6,11,13,16H,3,7-10,12H2,1-2H3,(H2,22,23,24)
InChIKeyPDEYXTSUWNFSDT-UHFFFAOYSA-N
MW405.49 g/mol
LogP2.94
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine

1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine (PubChem CID 111835115) has the molecular formula C18H26F3N3O2S and a molecular weight of 405.49 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
PubChem CID111835115
Molecular FormulaC18H26F3N3O2S
Molecular Weight405.49 g/mol
Exact Mass405.17
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
SMILESCCN/C(=N\CCC(C)c1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H26F3N3O2S/c1-3-22-17(24-16-8-10-27(25,26)12-16)23-9-7-13(2)14-5-4-6-15(11-14)18(19,20)21/h4-6,11,13,16H,3,7-10,12H2,1-2H3,(H2,22,23,24)
InChIKeyPDEYXTSUWNFSDT-UHFFFAOYSA-N
XLogP2.94
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111978971
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111141149
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342
1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111544599
2-[3-[benzyl(methyl)amino]butyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111835075
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711797
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine
CID 111792356
2-[2-(3-chlorophenyl)-2-methylpropyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111143237
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide
CID 111143344
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711861
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(N-ethyl-3-methylanilino)ethyl]guanidine;hydroiodide
CID 111141624

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine (CID 111835115) is 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine is CCN/C(=N\CCC(C)c1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The InChIKey is PDEYXTSUWNFSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O2S/c1-3-22-17(24-16-8-10-27(25,26)12-16)23-9-7-13(2)14-5-4-6-15(11-14)18(19,20)21/h4-6,11,13,16H,3,7-10,12H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine has a molecular weight of 405.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine is sourced from PubChem (CID 111835115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).