N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

C22H20N3O3S+ — CID 135797076

IUPACN-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1cccc(NC(=S)C(=C(O)c2ccc([N+](=O)[O-])cc2)[n+]2ccccc2)c1C
InChIInChI=1S/C22H19N3O3S/c1-15-7-6-8-19(16(15)2)23-22(29)20(24-13-4-3-5-14-24)21(26)17-9-11-18(12-10-17)25(27)28/h3-14H,1-2H3,(H-,23,26,29)/p+1
InChIKeyJKXUSVUSVVUPIW-UHFFFAOYSA-O
MW406.49 g/mol
LogP4.82
Rot. Bonds5

About N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135797076) has the molecular formula C22H20N3O3S+ and a molecular weight of 406.49 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135797076
Molecular FormulaC22H20N3O3S+
Molecular Weight406.49 g/mol
Exact Mass406.12
IUPAC NameN-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCc1cccc(NC(=S)C(=C(O)c2ccc([N+](=O)[O-])cc2)[n+]2ccccc2)c1C
InChIInChI=1S/C22H19N3O3S/c1-15-7-6-8-19(16(15)2)23-22(29)20(24-13-4-3-5-14-24)21(26)17-9-11-18(12-10-17)25(27)28/h3-14H,1-2H3,(H-,23,26,29)/p+1
InChIKeyJKXUSVUSVVUPIW-UHFFFAOYSA-O
XLogP4.82
TPSA79.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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'}

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Related Compounds

(E)-N-(3-chloro-2-methylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982941
(Z)-N-(2,4-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135410081
N-(4-fluorophenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761509
(E)-N-(2,3-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(3-nitrophenyl)prop-2-enethioamide
CID 135982868
3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide
CID 135500499
(Z)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
CID 135951001
(E)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-N-naphthalen-1-yl-3-(4-nitrophenyl)prop-2-enethioamide
CID 135949722
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-hydroxy-3-(4-nitrophenyl)-N-phenylprop-2-enethioamide
CID 135906434
(Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135908070
(Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135870907
(Z)-3-hydroxy-3-(4-nitrophenyl)-N-phenyl-2-(4-propylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135858452
(Z)-N-(4-chlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-3-(4-nitrophenyl)prop-2-enethioamide
CID 135928655

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135797076) is N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is Cc1cccc(NC(=S)C(=C(O)c2ccc([N+](=O)[O-])cc2)[n+]2ccccc2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is JKXUSVUSVVUPIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19N3O3S/c1-15-7-6-8-19(16(15)2)23-22(29)20(24-13-4-3-5-14-24)21(26)17-9-11-18(12-10-17)25(27)28/h3-14H,1-2H3,(H-,23,26,29)/p+1.
What are the key properties of N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 406.49 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135797076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).