(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide

C22H26N3O3S+ — CID 7912721

IUPAC(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide
SMILESC=CCNC(=S)[C@H](C(=O)c1ccc(C)c([N+](=O)[O-])c1)[n+]1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H25N3O3S/c1-6-11-23-21(29)19(24-12-9-17(10-13-24)22(3,4)5)20(26)16-8-7-15(2)18(14-16)25(27)28/h6-10,12-14,19H,1,11H2,2-5H3/p+1/t19-/m0/s1
InChIKeyZGRPHYUVDQAIHB-IBGZPJMESA-O
MW412.54 g/mol
LogP4.02
Rot. Bonds7

About (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide

(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide (PubChem CID 7912721) has the molecular formula C22H26N3O3S+ and a molecular weight of 412.54 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide
PubChem CID7912721
Molecular FormulaC22H26N3O3S+
Molecular Weight412.54 g/mol
Exact Mass412.17
IUPAC Name(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide
SMILESC=CCNC(=S)[C@H](C(=O)c1ccc(C)c([N+](=O)[O-])c1)[n+]1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H25N3O3S/c1-6-11-23-21(29)19(24-12-9-17(10-13-24)22(3,4)5)20(26)16-8-7-15(2)18(14-16)25(27)28/h6-10,12-14,19H,1,11H2,2-5H3/p+1/t19-/m0/s1
InChIKeyZGRPHYUVDQAIHB-IBGZPJMESA-O
XLogP4.02
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide
CID 8714729
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 135847792
(2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate
CID 8714688
(2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide
CID 8714677
N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide
CID 90523386
(2R)-3-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
CID 24893561
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
4-methyl-N-[2-methyl-3-(methylamino)propyl]-3-nitrobenzamide
CID 81486705
N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide
CID 66171481

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide?
The IUPAC name of (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide (CID 7912721) is (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide.
What is the SMILES notation for (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide?
The canonical SMILES for (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide is C=CCNC(=S)[C@H](C(=O)c1ccc(C)c([N+](=O)[O-])c1)[n+]1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide?
The InChIKey is ZGRPHYUVDQAIHB-IBGZPJMESA-O. The full InChI is InChI=1S/C22H25N3O3S/c1-6-11-23-21(29)19(24-12-9-17(10-13-24)22(3,4)5)20(26)16-8-7-15(2)18(14-16)25(27)28/h6-10,12-14,19H,1,11H2,2-5H3/p+1/t19-/m0/s1.
What are the key properties of (2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide?
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide has a molecular weight of 412.54 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 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-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide is sourced from PubChem (CID 7912721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).