(2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide

C19H22ClN2OS+ — CID 135753792

IUPAC(2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
SMILESCCCc1cc[n+]([C@H](C(=O)c2ccc(Cl)cc2)C(=S)NCC)cc1
InChIInChI=1S/C19H21ClN2OS/c1-3-5-14-10-12-22(13-11-14)17(19(24)21-4-2)18(23)15-6-8-16(20)9-7-15/h6-13,17H,3-5H2,1-2H3/p+1/t17-/m1/s1
InChIKeySHIUVUIMJYCGCC-QGZVFWFLSA-O
MW361.92 g/mol
LogP3.94
Rot. Bonds7

About (2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide

(2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide (PubChem CID 135753792) has the molecular formula C19H22ClN2OS+ and a molecular weight of 361.92 g/mol. Its IUPAC name is (2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide.

Molecular Properties

Compound Name(2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
PubChem CID135753792
Molecular FormulaC19H22ClN2OS+
Molecular Weight361.92 g/mol
Exact Mass361.11
IUPAC Name(2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
SMILESCCCc1cc[n+]([C@H](C(=O)c2ccc(Cl)cc2)C(=S)NCC)cc1
InChIInChI=1S/C19H21ClN2OS/c1-3-5-14-10-12-22(13-11-14)17(19(24)21-4-2)18(23)15-6-8-16(20)9-7-15/h6-13,17H,3-5H2,1-2H3/p+1/t17-/m1/s1
InChIKeySHIUVUIMJYCGCC-QGZVFWFLSA-O
XLogP3.94
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.92
LogP ≤ 53.94
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

(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 23375509
(2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 122407082
(2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 135753818
(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 8653891
(2R)-3-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-N-prop-2-enylpropanethioamide
CID 24893561
N-[2-(4-chlorophenyl)ethyl]-2-(4-propylpyridin-1-ium-1-yl)acetamide
CID 8877328
N'-(4-chlorobenzoyl)-4-propylbenzohydrazide
CID 765467
(2S)-N-(2,5-dichlorophenyl)-2-(4-propylpyridin-1-ium-1-yl)propanamide
CID 8877484
2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
1-N-butyl-4-N-[2-(4-chlorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043698
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-ethylbenzamide
CID 134039912
1-(4-chlorophenyl)-2-(ethylamino)butan-1-one;hydrochloride
CID 169436410

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
The IUPAC name of (2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide (CID 135753792) is (2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide.
What is the SMILES notation for (2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
The canonical SMILES for (2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide is CCCc1cc[n+]([C@H](C(=O)c2ccc(Cl)cc2)C(=S)NCC)cc1.
What is the InChIKey of (2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
The InChIKey is SHIUVUIMJYCGCC-QGZVFWFLSA-O. The full InChI is InChI=1S/C19H21ClN2OS/c1-3-5-14-10-12-22(13-11-14)17(19(24)21-4-2)18(23)15-6-8-16(20)9-7-15/h6-13,17H,3-5H2,1-2H3/p+1/t17-/m1/s1.
What are the key properties of (2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
(2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide has a molecular weight of 361.92 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide is sourced from PubChem (CID 135753792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).