3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

C16H15Cl2N2OS+ — CID 135464019

IUPAC3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCCNC(=S)C(=C(O)c1ccc(Cl)c(Cl)c1)[n+]1ccccc1
InChIInChI=1S/C16H14Cl2N2OS/c1-2-19-16(22)14(20-8-4-3-5-9-20)15(21)11-6-7-12(17)13(18)10-11/h3-10H,2H2,1H3,(H-,19,21,22)/p+1
InChIKeyJVLLOMUIUUFBJT-UHFFFAOYSA-O
MW354.28 g/mol
LogP4.10
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135464019) has the molecular formula C16H15Cl2N2OS+ and a molecular weight of 354.28 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135464019
Molecular FormulaC16H15Cl2N2OS+
Molecular Weight354.28 g/mol
Exact Mass353.03
IUPAC Name3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESCCNC(=S)C(=C(O)c1ccc(Cl)c(Cl)c1)[n+]1ccccc1
InChIInChI=1S/C16H14Cl2N2OS/c1-2-19-16(22)14(20-8-4-3-5-9-20)15(21)11-6-7-12(17)13(18)10-11/h3-10H,2H2,1H3,(H-,19,21,22)/p+1
InChIKeyJVLLOMUIUUFBJT-UHFFFAOYSA-O
XLogP4.10
TPSA36.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135498639
(Z)-3-(4-butan-2-ylphenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135941728
(E)-3-(3,4-dichlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide
CID 135620292
(Z)-N-ethyl-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135794899
3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135463377
3-(ethylamino)-1-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 5111417
(E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135982746
(Z)-3-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135910131
(Z)-N-(4-chlorophenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135881420
3-(ethylamino)-1-(4-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 4163826
(E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135867689
(E)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982805

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135464019) is 3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is CCNC(=S)C(=C(O)c1ccc(Cl)c(Cl)c1)[n+]1ccccc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is JVLLOMUIUUFBJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14Cl2N2OS/c1-2-19-16(22)14(20-8-4-3-5-9-20)15(21)11-6-7-12(17)13(18)10-11/h3-10H,2H2,1H3,(H-,19,21,22)/p+1.
What are the key properties of 3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 354.28 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135464019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).