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

C19H23N2OS2+ — CID 135847792

IUPAC(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
SMILESC=CCNC(=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/p+1/t16-/m0/s1
InChIKeyIXYSVEHLKQIWPZ-INIZCTEOSA-O
MW359.54 g/mol
LogP3.86
Rot. Bonds6

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

(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide (PubChem CID 135847792) has the molecular formula C19H23N2OS2+ and a molecular weight of 359.54 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
PubChem CID135847792
Molecular FormulaC19H23N2OS2+
Molecular Weight359.54 g/mol
Exact Mass359.12
IUPAC Name(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
SMILESC=CCNC(=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/p+1/t16-/m0/s1
InChIKeyIXYSVEHLKQIWPZ-INIZCTEOSA-O
XLogP3.86
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.86
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'}

Analyze (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-yl-3-thiophen-2-ylpropanethioamide
CID 7481387
3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 8714743
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanimidothioate
CID 135847791
(2S)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]-3-oxo-3-thiophen-2-ylpropanethioamide
CID 8861308
(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 8653891
(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
(2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 135753818
(2R)-3-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
CID 24893561
1-prop-2-enyl-3-(1-thiophen-2-ylethylideneamino)thiourea
CID 2792561
(2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
CID 8653853

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-ylpropanethioamide?
The IUPAC name of (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide (CID 135847792) is (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide.
What is the SMILES notation for (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide?
The canonical SMILES for (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide is C=CCNC(=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-ylpropanethioamide?
The InChIKey is IXYSVEHLKQIWPZ-INIZCTEOSA-O. 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/p+1/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-ylpropanethioamide?
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide has a molecular weight of 359.54 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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-ylpropanethioamide is sourced from PubChem (CID 135847792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).