(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanimidothioate

C19H22N2OS2 — CID 135847791

IUPAC(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanimidothioate
SMILESC=CC/N=C(\[S-])[C@H](C(=O)c1cccs1)[n+]1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H22N2OS2/c1-5-10-20-18(23)16(17(22)15-7-6-13-24-15)21-11-8-14(9-12-21)19(2,3)4/h5-9,11-13,16H,1,10H2,2-4H3/t16-/m0/s1
InChIKeyIXYSVEHLKQIWPZ-INIZCTEOSA-N
MW358.53 g/mol
LogP3.89
Rot. Bonds6

About (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanimidothioate

(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanimidothioate (PubChem CID 135847791) has the molecular formula C19H22N2OS2 and a molecular weight of 358.53 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanimidothioate.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanimidothioate
PubChem CID135847791
Molecular FormulaC19H22N2OS2
Molecular Weight358.53 g/mol
Exact Mass358.12
IUPAC Name(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanimidothioate
SMILESC=CC/N=C(\[S-])[C@H](C(=O)c1cccs1)[n+]1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H22N2OS2/c1-5-10-20-18(23)16(17(22)15-7-6-13-24-15)21-11-8-14(9-12-21)19(2,3)4/h5-9,11-13,16H,1,10H2,2-4H3/t16-/m0/s1
InChIKeyIXYSVEHLKQIWPZ-INIZCTEOSA-N
XLogP3.89
TPSA33.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.89
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': 'isolated_alkene', '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)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 135847792
(2S)-N-ethyl-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate
CID 8653780
(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 8653890
N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate
CID 8653766
(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate
CID 135761598
3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanethioamide
CID 7481387
(2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 8714734
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanimidothioate
CID 7777570
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(5-chlorothiophen-2-yl)-N-cyclopropyl-3-oxopropanimidothioate
CID 135560657
3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 8714743
2-(4-tert-butylphenyl)-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
CID 126263054
(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)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanimidothioate?
The IUPAC name of (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanimidothioate (CID 135847791) is (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanimidothioate.
What is the SMILES notation for (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanimidothioate?
The canonical SMILES for (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanimidothioate is C=CC/N=C(\[S-])[C@H](C(=O)c1cccs1)[n+]1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanimidothioate?
The InChIKey is IXYSVEHLKQIWPZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N2OS2/c1-5-10-20-18(23)16(17(22)15-7-6-13-24-15)21-11-8-14(9-12-21)19(2,3)4/h5-9,11-13,16H,1,10H2,2-4H3/t16-/m0/s1.
What are the key properties of (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanimidothioate?
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanimidothioate has a molecular weight of 358.53 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanimidothioate is sourced from PubChem (CID 135847791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).