(Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

C17H18N3O3S+ — CID 135794899

IUPAC(Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCCNC(=S)/C(=C(/O)c1ccc(C)c([N+](=O)[O-])c1)[n+]1ccccc1
InChIInChI=1S/C17H17N3O3S/c1-3-18-17(24)15(19-9-5-4-6-10-19)16(21)13-8-7-12(2)14(11-13)20(22)23/h4-11H,3H2,1-2H3,(H-,18,21,24)/p+1
InChIKeyPDTLILOZJPCSPO-UHFFFAOYSA-O
MW344.42 g/mol
LogP3.01
Rot. Bonds5

About (Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide

(Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135794899) has the molecular formula C17H18N3O3S+ and a molecular weight of 344.42 g/mol. Its IUPAC name is (Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name(Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135794899
Molecular FormulaC17H18N3O3S+
Molecular Weight344.42 g/mol
Exact Mass344.11
IUPAC Name(Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCCNC(=S)/C(=C(/O)c1ccc(C)c([N+](=O)[O-])c1)[n+]1ccccc1
InChIInChI=1S/C17H17N3O3S/c1-3-18-17(24)15(19-9-5-4-6-10-19)16(21)13-8-7-12(2)14(11-13)20(22)23/h4-11H,3H2,1-2H3,(H-,18,21,24)/p+1
InChIKeyPDTLILOZJPCSPO-UHFFFAOYSA-O
XLogP3.01
TPSA79.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.01
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

(Z)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135870907
N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135473649
(Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135883713
(E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-(4-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enethioamide
CID 135982813
3-anilino-1-(4-methyl-3-nitrophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 8715148
(E)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-methyl-3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enethioamide
CID 135982892
(Z)-N-(2,4-dimethylphenyl)-3-hydroxy-3-(4-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135410081
3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 5111417
(Z)-N-(2-ethylphenyl)-3-hydroxy-3-(3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135908070
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135447913

Frequently Asked Questions

What is the IUPAC name of (Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of (Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135794899) is (Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for (Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for (Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is CCNC(=S)/C(=C(/O)c1ccc(C)c([N+](=O)[O-])c1)[n+]1ccccc1.
What is the InChIKey of (Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is PDTLILOZJPCSPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17N3O3S/c1-3-18-17(24)15(19-9-5-4-6-10-19)16(21)13-8-7-12(2)14(11-13)20(22)23/h4-11H,3H2,1-2H3,(H-,18,21,24)/p+1.
What are the key properties of (Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide?
(Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 344.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135794899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).