3-(3,4-dichlorophenyl)-N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanethioamide

C17H17Cl2N2OS+ — CID 8653578

IUPAC3-(3,4-dichlorophenyl)-N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanethioamide
SMILESCCNC(=S)C(C(=O)c1ccc(Cl)c(Cl)c1)[n+]1cccc(C)c1
InChIInChI=1S/C17H16Cl2N2OS/c1-3-20-17(23)15(21-8-4-5-11(2)10-21)16(22)12-6-7-13(18)14(19)9-12/h4-10,15H,3H2,1-2H3/p+1
InChIKeyZJMQQCVHSHDJFX-UHFFFAOYSA-O
MW368.31 g/mol
LogP3.95
Rot. Bonds5

About 3-(3,4-dichlorophenyl)-N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanethioamide

3-(3,4-dichlorophenyl)-N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanethioamide (PubChem CID 8653578) has the molecular formula C17H17Cl2N2OS+ and a molecular weight of 368.31 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanethioamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanethioamide
PubChem CID8653578
Molecular FormulaC17H17Cl2N2OS+
Molecular Weight368.31 g/mol
Exact Mass367.04
IUPAC Name3-(3,4-dichlorophenyl)-N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanethioamide
SMILESCCNC(=S)C(C(=O)c1ccc(Cl)c(Cl)c1)[n+]1cccc(C)c1
InChIInChI=1S/C17H16Cl2N2OS/c1-3-20-17(23)15(21-8-4-5-11(2)10-21)16(22)12-6-7-13(18)14(19)9-12/h4-10,15H,3H2,1-2H3/p+1
InChIKeyZJMQQCVHSHDJFX-UHFFFAOYSA-O
XLogP3.95
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
CID 8653853
3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide
CID 8653597
N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 7777502
(2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 135753792
1-(3,4-dichlorophenyl)-2-(propylamino)propan-1-one
CID 82100707
4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322800
3-(3,4-dichlorophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135464019
1-(3,4-dichlorophenyl)-2-methylbutan-1-one
CID 43344477
(E)-3-(3,4-dichlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide
CID 135620292
1-(3,4-dichlorophenyl)-2,2-diethoxyethanone
CID 79495539
2-(butylamino)-1-(3,4-dichlorophenyl)propan-1-one
CID 82100709
3,4-dichloro-N-[(3-methylphenyl)methyl]benzamide
CID 38295590

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanethioamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanethioamide (CID 8653578) is 3-(3,4-dichlorophenyl)-N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanethioamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanethioamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanethioamide is CCNC(=S)C(C(=O)c1ccc(Cl)c(Cl)c1)[n+]1cccc(C)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanethioamide?
The InChIKey is ZJMQQCVHSHDJFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16Cl2N2OS/c1-3-20-17(23)15(21-8-4-5-11(2)10-21)16(22)12-6-7-13(18)14(19)9-12/h4-10,15H,3H2,1-2H3/p+1.
What are the key properties of 3-(3,4-dichlorophenyl)-N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanethioamide?
3-(3,4-dichlorophenyl)-N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanethioamide has a molecular weight of 368.31 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanethioamide is sourced from PubChem (CID 8653578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).