N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate

C15H16N2OS2 — CID 8653766

IUPACN-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate
SMILESCC/N=C(\[S-])C(C(=O)c1cccs1)[n+]1cccc(C)c1
InChIInChI=1S/C15H16N2OS2/c1-3-16-15(19)13(14(18)12-7-5-9-20-12)17-8-4-6-11(2)10-17/h4-10,13H,3H2,1-2H3
InChIKeyVDTMWBDPXAXOKH-UHFFFAOYSA-N
MW304.44 g/mol
LogP2.73
Rot. Bonds5

About N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate

N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate (PubChem CID 8653766) has the molecular formula C15H16N2OS2 and a molecular weight of 304.44 g/mol. Its IUPAC name is N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate.

Molecular Properties

Compound NameN-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate
PubChem CID8653766
Molecular FormulaC15H16N2OS2
Molecular Weight304.44 g/mol
Exact Mass304.07
IUPAC NameN-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate
SMILESCC/N=C(\[S-])C(C(=O)c1cccs1)[n+]1cccc(C)c1
InChIInChI=1S/C15H16N2OS2/c1-3-16-15(19)13(14(18)12-7-5-9-20-12)17-8-4-6-11(2)10-17/h4-10,13H,3H2,1-2H3
InChIKeyVDTMWBDPXAXOKH-UHFFFAOYSA-N
XLogP2.73
TPSA33.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.73
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

(2S)-N-ethyl-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate
CID 8653780
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanimidothioate
CID 135847791
(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate
CID 135761598
(2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate
CID 8715462
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate
CID 7777570
(2E)-N-(3-methylpyridin-1-ium-1-yl)thiophene-2-carboximidothioate
CID 10847316
3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777491
N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777501
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
(2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate
CID 8653702
3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 8714743
2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione
CID 132603517

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate?
The IUPAC name of N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate (CID 8653766) is N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate.
What is the SMILES notation for N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate?
The canonical SMILES for N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate is CC/N=C(\[S-])C(C(=O)c1cccs1)[n+]1cccc(C)c1.
What is the InChIKey of N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate?
The InChIKey is VDTMWBDPXAXOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS2/c1-3-16-15(19)13(14(18)12-7-5-9-20-12)17-8-4-6-11(2)10-17/h4-10,13H,3H2,1-2H3.
What are the key properties of N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate?
N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate has a molecular weight of 304.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate is sourced from PubChem (CID 8653766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).