3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate

C17H16F2N2O2S — CID 7777491

IUPAC3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESCC/N=C(\[S-])C(C(=O)c1ccc(OC(F)F)cc1)[n+]1ccccc1
InChIInChI=1S/C17H16F2N2O2S/c1-2-20-16(24)14(21-10-4-3-5-11-21)15(22)12-6-8-13(9-7-12)23-17(18)19/h3-11,14,17H,2H2,1H3
InChIKeyIAWAAZXUHMFLNQ-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.96
Rot. Bonds7

About 3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate

3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (PubChem CID 7777491) has the molecular formula C17H16F2N2O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
PubChem CID7777491
Molecular FormulaC17H16F2N2O2S
Molecular Weight350.39 g/mol
Exact Mass350.09
IUPAC Name3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESCC/N=C(\[S-])C(C(=O)c1ccc(OC(F)F)cc1)[n+]1ccccc1
InChIInChI=1S/C17H16F2N2O2S/c1-2-20-16(24)14(21-10-4-3-5-11-21)15(22)12-6-8-13(9-7-12)23-17(18)19/h3-11,14,17H,2H2,1H3
InChIKeyIAWAAZXUHMFLNQ-UHFFFAOYSA-N
XLogP2.96
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.96
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

N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777501
3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7481378
(2R)-3-[4-(difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanimidothioate
CID 8653866
(2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate
CID 8653702
3-(4-tert-butylphenyl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8653537
(2S)-3-[4-(difluoromethoxy)phenyl]-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 135714660
N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 7777502
(2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8715324
(2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 135753818
(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 23375508
(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 23375512
(2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate
CID 7912722

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (CID 7777491) is 3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is CC/N=C(\[S-])C(C(=O)c1ccc(OC(F)F)cc1)[n+]1ccccc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The InChIKey is IAWAAZXUHMFLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O2S/c1-2-20-16(24)14(21-10-4-3-5-11-21)15(22)12-6-8-13(9-7-12)23-17(18)19/h3-11,14,17H,2H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate has a molecular weight of 350.39 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is sourced from PubChem (CID 7777491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).