(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide

C19H21N4O3S+ — CID 8714729

IUPAC(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide
SMILESC=CCNC(=S)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C19H20N4O3S/c1-4-11-20-19(27)17(22-12-9-15(10-13-22)21(2)3)18(24)14-5-7-16(8-6-14)23(25)26/h4-10,12-13,17H,1,11H2,2-3H3/p+1/t17-/m1/s1
InChIKeyMTGFDZBVNPJPGD-QGZVFWFLSA-O
MW385.47 g/mol
LogP2.48
Rot. Bonds8

About (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide

(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide (PubChem CID 8714729) has the molecular formula C19H21N4O3S+ and a molecular weight of 385.47 g/mol. Its IUPAC name is (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide.

Molecular Properties

Compound Name(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide
PubChem CID8714729
Molecular FormulaC19H21N4O3S+
Molecular Weight385.47 g/mol
Exact Mass385.13
IUPAC Name(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide
SMILESC=CCNC(=S)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C19H20N4O3S/c1-4-11-20-19(27)17(22-12-9-15(10-13-22)21(2)3)18(24)14-5-7-16(8-6-14)23(25)26/h4-10,12-13,17H,1,11H2,2-3H3/p+1/t17-/m1/s1
InChIKeyMTGFDZBVNPJPGD-QGZVFWFLSA-O
XLogP2.48
TPSA79.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide
CID 135761237
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide
CID 7912721
1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 6046669
4-(dimethylamino)-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 40952744
(2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
CID 8653853
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 135847792
4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide
CID 3458795
1-(4-nitroanilino)-3-prop-2-enylthiourea
CID 3837380
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine
CID 111759371
N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine
CID 8865322
[(1S)-1-[4-(dimethylamino)phenyl]-2-[[2-(4-nitroanilino)-2-oxoacetyl]amino]ethyl]-dimethylazanium
CID 7639353
N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-4-nitrobenzamide
CID 110281831

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide?
The IUPAC name of (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide (CID 8714729) is (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide.
What is the SMILES notation for (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide?
The canonical SMILES for (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide is C=CCNC(=S)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)[n+]1ccc(N(C)C)cc1.
What is the InChIKey of (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide?
The InChIKey is MTGFDZBVNPJPGD-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H20N4O3S/c1-4-11-20-19(27)17(22-12-9-15(10-13-22)21(2)3)18(24)14-5-7-16(8-6-14)23(25)26/h4-10,12-13,17H,1,11H2,2-3H3/p+1/t17-/m1/s1.
What are the key properties of (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide?
(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide has a molecular weight of 385.47 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide is sourced from PubChem (CID 8714729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).