(2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide

C18H17Cl2N2OS+ — CID 8653853

IUPAC(2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
SMILESC=CCNC(=S)[C@@H](C(=O)c1ccc(Cl)c(Cl)c1)[n+]1cccc(C)c1
InChIInChI=1S/C18H16Cl2N2OS/c1-3-8-21-18(24)16(22-9-4-5-12(2)11-22)17(23)13-6-7-14(19)15(20)10-13/h3-7,9-11,16H,1,8H2,2H3/p+1/t16-/m1/s1
InChIKeyOWLAQLDIOORJHX-MRXNPFEDSA-O
MW380.32 g/mol
LogP4.12
Rot. Bonds6

About (2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide

(2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide (PubChem CID 8653853) has the molecular formula C18H17Cl2N2OS+ and a molecular weight of 380.32 g/mol. Its IUPAC name is (2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide.

Molecular Properties

Compound Name(2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
PubChem CID8653853
Molecular FormulaC18H17Cl2N2OS+
Molecular Weight380.32 g/mol
Exact Mass379.04
IUPAC Name(2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
SMILESC=CCNC(=S)[C@@H](C(=O)c1ccc(Cl)c(Cl)c1)[n+]1cccc(C)c1
InChIInChI=1S/C18H16Cl2N2OS/c1-3-8-21-18(24)16(22-9-4-5-12(2)11-22)17(23)13-6-7-14(19)15(20)10-13/h3-7,9-11,16H,1,8H2,2H3/p+1/t16-/m1/s1
InChIKeyOWLAQLDIOORJHX-MRXNPFEDSA-O
XLogP4.12
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
CID 24893561
3-(3,4-dichlorophenyl)-N-ethyl-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanethioamide
CID 8653578
(2S)-3-(3-bromophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
CID 8714675
(E)-3-(3,4-dichlorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)-N-prop-2-enylprop-2-enethioamide
CID 135620292
(2S)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-methyl-3-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide
CID 7912721
(2S)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide
CID 135761237
(2R)-3-(3-bromophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-oxo-N-prop-2-enylpropanethioamide
CID 8714677
3-oxo-2-(3-phenylpyridin-1-ium-1-yl)-N-prop-2-enyl-3-thiophen-2-ylpropanethioamide
CID 8714743
(2R)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide
CID 98142100
(2S)-3-(3-chloro-4-methylphenyl)-2-cyano-3-oxo-N-prop-2-enylpropanamide
CID 98142101
(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)-3-oxo-N-prop-2-enylpropanethioamide
CID 8714729
(2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 135753818

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide?
The IUPAC name of (2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide (CID 8653853) is (2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide.
What is the SMILES notation for (2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide?
The canonical SMILES for (2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide is C=CCNC(=S)[C@@H](C(=O)c1ccc(Cl)c(Cl)c1)[n+]1cccc(C)c1.
What is the InChIKey of (2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide?
The InChIKey is OWLAQLDIOORJHX-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H16Cl2N2OS/c1-3-8-21-18(24)16(22-9-4-5-12(2)11-22)17(23)13-6-7-14(19)15(20)10-13/h3-7,9-11,16H,1,8H2,2H3/p+1/t16-/m1/s1.
What are the key properties of (2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide?
(2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide has a molecular weight of 380.32 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3,4-dichlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide is sourced from PubChem (CID 8653853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).