N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate

C17H18N2O2S — CID 7777501

IUPACN-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESCC/N=C(\[S-])C(C(=O)c1ccc(OC)cc1)[n+]1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-3-18-17(22)15(19-11-5-4-6-12-19)16(20)13-7-9-14(21-2)10-8-13/h4-12,15H,3H2,1-2H3
InChIKeyLJGUFXSQNVGLCT-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.37
Rot. Bonds6

About N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate

N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (PubChem CID 7777501) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.

Molecular Properties

Compound NameN-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
PubChem CID7777501
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESCC/N=C(\[S-])C(C(=O)c1ccc(OC)cc1)[n+]1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-3-18-17(22)15(19-11-5-4-6-12-19)16(20)13-7-9-14(21-2)10-8-13/h4-12,15H,3H2,1-2H3
InChIKeyLJGUFXSQNVGLCT-UHFFFAOYSA-N
XLogP2.37
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 135761281
N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 7777502
(2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 135761536
3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7481378
(2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate
CID 8653702
(2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8715324
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
2-bromo-1-(4-methoxyphenyl)butan-1-one
CID 3156988
4-(4-methoxyphenyl)-3-(methylamino)-4-oxobutanoic acid
CID 82322522

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The IUPAC name of N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (CID 7777501) is N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.
What is the SMILES notation for N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The canonical SMILES for N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is CC/N=C(\[S-])C(C(=O)c1ccc(OC)cc1)[n+]1ccccc1.
What is the InChIKey of N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The InChIKey is LJGUFXSQNVGLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-3-18-17(22)15(19-11-5-4-6-12-19)16(20)13-7-9-14(21-2)10-8-13/h4-12,15H,3H2,1-2H3.
What are the key properties of N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate has a molecular weight of 314.41 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is sourced from PubChem (CID 7777501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).