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

C17H19N2O2S+ — CID 7777502

IUPACN-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
SMILESCCNC(=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/p+1
InChIKeyLJGUFXSQNVGLCT-UHFFFAOYSA-O
MW315.42 g/mol
LogP2.34
Rot. Bonds6

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

N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide (PubChem CID 7777502) has the molecular formula C17H19N2O2S+ and a molecular weight of 315.42 g/mol. Its IUPAC name is N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide.

Molecular Properties

Compound NameN-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
PubChem CID7777502
Molecular FormulaC17H19N2O2S+
Molecular Weight315.42 g/mol
Exact Mass315.12
IUPAC NameN-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
SMILESCCNC(=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/p+1
InChIKeyLJGUFXSQNVGLCT-UHFFFAOYSA-O
XLogP2.34
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[4-[(2R)-butan-2-yl]phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 7959879
N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777501
(2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 135761281
3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 4163826
(2R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 40578206
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
6-[(4-methoxybenzenecarbothioyl)amino]hexanoic acid
CID 5303098
1-(4-methoxyphenyl)-2-(methylamino)-3-phenylpropan-1-one
CID 153316064
2-(ethylamino)-1-(4-methoxyphenyl)-3-methylbutan-1-one
CID 112512226
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
The IUPAC name of N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide (CID 7777502) is N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide.
What is the SMILES notation for N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
The canonical SMILES for N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide is CCNC(=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-ylpropanethioamide?
The InChIKey is LJGUFXSQNVGLCT-UHFFFAOYSA-O. 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/p+1.
What are the key properties of N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide?
N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide has a molecular weight of 315.42 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide is sourced from PubChem (CID 7777502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).