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

C19H22ClN2OS+ — CID 23375509

IUPAC(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
SMILESCCCc1cc[n+]([C@@H](C(=O)c2ccccc2Cl)C(=S)NCC)cc1
InChIInChI=1S/C19H21ClN2OS/c1-3-7-14-10-12-22(13-11-14)17(19(24)21-4-2)18(23)15-8-5-6-9-16(15)20/h5-6,8-13,17H,3-4,7H2,1-2H3/p+1/t17-/m0/s1
InChIKeyVDMPLKIHXZMQNJ-KRWDZBQOSA-O
MW361.92 g/mol
LogP3.94
Rot. Bonds7

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

(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide (PubChem CID 23375509) has the molecular formula C19H22ClN2OS+ and a molecular weight of 361.92 g/mol. Its IUPAC name is (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide.

Molecular Properties

Compound Name(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
PubChem CID23375509
Molecular FormulaC19H22ClN2OS+
Molecular Weight361.92 g/mol
Exact Mass361.11
IUPAC Name(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
SMILESCCCc1cc[n+]([C@@H](C(=O)c2ccccc2Cl)C(=S)NCC)cc1
InChIInChI=1S/C19H21ClN2OS/c1-3-7-14-10-12-22(13-11-14)17(19(24)21-4-2)18(23)15-8-5-6-9-16(15)20/h5-6,8-13,17H,3-4,7H2,1-2H3/p+1/t17-/m0/s1
InChIKeyVDMPLKIHXZMQNJ-KRWDZBQOSA-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-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 8653733
(2R)-3-(2-bromophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 23375513
(2R)-3-(5-chlorothiophen-2-yl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 122407082
(2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanimidothioate
CID 23375508
(2R)-3-(5-chlorothiophen-2-yl)-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 8653891
(2S)-3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-(4-propylpyridin-1-ium-1-yl)propanethioamide
CID 135753818
3-(5-chlorothiophen-2-yl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanethioamide
CID 8653597
1-(2-chlorophenyl)-3-(ethylamino)-2-methylpropan-1-one
CID 116565139
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 9412610
2-chloro-N-[1-oxo-1-(4-propylanilino)propan-2-yl]benzamide
CID 42907437
(2S)-N-(2,5-dichlorophenyl)-2-(4-propylpyridin-1-ium-1-yl)propanamide
CID 8877484
N-[2-(4-chlorophenyl)ethyl]-2-(4-propylpyridin-1-ium-1-yl)acetamide
CID 8877328

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
The IUPAC name of (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide (CID 23375509) is (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide.
What is the SMILES notation for (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
The canonical SMILES for (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide is CCCc1cc[n+]([C@@H](C(=O)c2ccccc2Cl)C(=S)NCC)cc1.
What is the InChIKey of (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
The InChIKey is VDMPLKIHXZMQNJ-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H21ClN2OS/c1-3-7-14-10-12-22(13-11-14)17(19(24)21-4-2)18(23)15-8-5-6-9-16(15)20/h5-6,8-13,17H,3-4,7H2,1-2H3/p+1/t17-/m0/s1.
What are the key properties of (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide?
(2S)-3-(2-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 (2S)-3-(2-chlorophenyl)-N-ethyl-3-oxo-2-(4-propylpyridin-1-ium-1-yl)propanethioamide is sourced from PubChem (CID 23375509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).