3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide

C21H19N2OS2+ — CID 8714743

IUPAC3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
SMILESC=CCNC(=S)C(C(=O)c1cccs1)[n+]1cccc(-c2ccccc2)c1
InChIInChI=1S/C21H18N2OS2/c1-2-12-22-21(25)19(20(24)18-11-7-14-26-18)23-13-6-10-17(15-23)16-8-4-3-5-9-16/h2-11,13-15,19H,1,12H2/p+1
InChIKeyLFJYWXSLGCHGCQ-UHFFFAOYSA-O
MW379.53 g/mol
LogP4.23
Rot. Bonds7

About 3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide

3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide (PubChem CID 8714743) has the molecular formula C21H19N2OS2+ and a molecular weight of 379.53 g/mol. Its IUPAC name is 3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide.

Molecular Properties

Compound Name3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
PubChem CID8714743
Molecular FormulaC21H19N2OS2+
Molecular Weight379.53 g/mol
Exact Mass379.09
IUPAC Name3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
SMILESC=CCNC(=S)C(C(=O)c1cccs1)[n+]1cccc(-c2ccccc2)c1
InChIInChI=1S/C21H18N2OS2/c1-2-12-22-21(25)19(20(24)18-11-7-14-26-18)23-13-6-10-17(15-23)16-8-4-3-5-9-16/h2-11,13-15,19H,1,12H2/p+1
InChIKeyLFJYWXSLGCHGCQ-UHFFFAOYSA-O
XLogP4.23
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanethioamide
CID 7481387
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 135847792
(2R)-3-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
CID 24893561
(2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
CID 8653853
(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 8653891
(2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide
CID 8861308
(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanethioamide
CID 135761599
(2S)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide
CID 135761237
(2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide
CID 8714677
1-prop-2-enyl-3-(1-thiophen-2-ylethylideneamino)thiourea
CID 2792561
3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide
CID 8653597
3-(prop-2-enylamino)-1-thiophen-2-ylprop-2-en-1-one
CID 68571848

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide?
The IUPAC name of 3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide (CID 8714743) is 3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide.
What is the SMILES notation for 3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide?
The canonical SMILES for 3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide is C=CCNC(=S)C(C(=O)c1cccs1)[n+]1cccc(-c2ccccc2)c1.
What is the InChIKey of 3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide?
The InChIKey is LFJYWXSLGCHGCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18N2OS2/c1-2-12-22-21(25)19(20(24)18-11-7-14-26-18)23-13-6-10-17(15-23)16-8-4-3-5-9-16/h2-11,13-15,19H,1,12H2/p+1.
What are the key properties of 3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide?
3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide has a molecular weight of 379.53 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide is sourced from PubChem (CID 8714743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).