(2S)-N-ethyl-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate

C19H24N2OS2 — CID 8653780

IUPAC(2S)-N-ethyl-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate
SMILESCC/N=C(\[S-])[C@H](C(=O)c1cccs1)[n+]1ccc(C(CC)CC)cc1
InChIInChI=1S/C19H24N2OS2/c1-4-14(5-2)15-9-11-21(12-10-15)17(19(23)20-6-3)18(22)16-8-7-13-24-16/h7-14,17H,4-6H2,1-3H3/t17-/m0/s1
InChIKeyQFFXCEZBLUDUEO-KRWDZBQOSA-N
MW360.55 g/mol
LogP4.33
Rot. Bonds8

About (2S)-N-ethyl-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate

(2S)-N-ethyl-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate (PubChem CID 8653780) has the molecular formula C19H24N2OS2 and a molecular weight of 360.55 g/mol. Its IUPAC name is (2S)-N-ethyl-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate.

Molecular Properties

Compound Name(2S)-N-ethyl-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate
PubChem CID8653780
Molecular FormulaC19H24N2OS2
Molecular Weight360.55 g/mol
Exact Mass360.13
IUPAC Name(2S)-N-ethyl-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate
SMILESCC/N=C(\[S-])[C@H](C(=O)c1cccs1)[n+]1ccc(C(CC)CC)cc1
InChIInChI=1S/C19H24N2OS2/c1-4-14(5-2)15-9-11-21(12-10-15)17(19(23)20-6-3)18(22)16-8-7-13-24-16/h7-14,17H,4-6H2,1-3H3/t17-/m0/s1
InChIKeyQFFXCEZBLUDUEO-KRWDZBQOSA-N
XLogP4.33
TPSA33.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 54.33
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-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate
CID 8653766
(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
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate
CID 7777570
(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 23375508
3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777491
2-propyl-1,3-dithiophen-2-ylpropane-1,3-dione
CID 132603517
3-methyl-1-thiophen-2-ylpentan-1-one
CID 62621870
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 135847792
2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione
CID 3628681
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
(2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide
CID 8861308

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate?
The IUPAC name of (2S)-N-ethyl-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate (CID 8653780) is (2S)-N-ethyl-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate.
What is the SMILES notation for (2S)-N-ethyl-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate?
The canonical SMILES for (2S)-N-ethyl-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate is CC/N=C(\[S-])[C@H](C(=O)c1cccs1)[n+]1ccc(C(CC)CC)cc1.
What is the InChIKey of (2S)-N-ethyl-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate?
The InChIKey is QFFXCEZBLUDUEO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24N2OS2/c1-4-14(5-2)15-9-11-21(12-10-15)17(19(23)20-6-3)18(22)16-8-7-13-24-16/h7-14,17H,4-6H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-N-ethyl-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate?
(2S)-N-ethyl-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate has a molecular weight of 360.55 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate is sourced from PubChem (CID 8653780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).