(2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate

C20H21N3O3S — CID 8714734

IUPAC(2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
SMILESC=CC/N=C(\[S-])[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[n+]1ccc(CCC)cc1
InChIInChI=1S/C20H21N3O3S/c1-3-5-15-10-13-22(14-11-15)18(20(27)21-12-4-2)19(24)16-6-8-17(9-7-16)23(25)26/h4,6-11,13-14,18H,2-3,5,12H2,1H3/t18-/m0/s1
InChIKeyJJRUAMHKUSODKR-SFHVURJKSA-N
MW383.47 g/mol
LogP3.39
Rot. Bonds9

About (2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate

(2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate (PubChem CID 8714734) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate.

Molecular Properties

Compound Name(2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
PubChem CID8714734
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
SMILESC=CC/N=C(\[S-])[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[n+]1ccc(CCC)cc1
InChIInChI=1S/C20H21N3O3S/c1-3-5-15-10-13-22(14-11-15)18(20(27)21-12-4-2)19(24)16-6-8-17(9-7-16)23(25)26/h4,6-11,13-14,18H,2-3,5,12H2,1H3/t18-/m0/s1
InChIKeyJJRUAMHKUSODKR-SFHVURJKSA-N
XLogP3.39
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 8653890
(2R)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate
CID 8714688
(2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate
CID 7912722
1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine
CID 122577025
(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 23375508
2-(4-tert-butylpyridin-1-ium-1-yl)-N-ethyl-3-(3-nitrophenyl)-3-oxopropanimidothioate
CID 8653788
(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide
CID 8714729
ethane;1-nitro-4-propylbenzene
CID 123575523
(2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 135753818
(Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135858452
(2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 135753792
2-bromo-1-(4-nitrophenyl)pentan-1-one
CID 11666378

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate?
The IUPAC name of (2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate (CID 8714734) is (2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate.
What is the SMILES notation for (2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate?
The canonical SMILES for (2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate is C=CC/N=C(\[S-])[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)[n+]1ccc(CCC)cc1.
What is the InChIKey of (2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate?
The InChIKey is JJRUAMHKUSODKR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-3-5-15-10-13-22(14-11-15)18(20(27)21-12-4-2)19(24)16-6-8-17(9-7-16)23(25)26/h4,6-11,13-14,18H,2-3,5,12H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate?
(2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate has a molecular weight of 383.47 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-nitrophenyl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate is sourced from PubChem (CID 8714734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).