(2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate

C23H22N2OS — CID 135761536

IUPAC(2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESCCc1ccc(C(=O)[C@H](/C([S-])=N/Cc2ccccc2)[n+]2ccccc2)cc1
InChIInChI=1S/C23H22N2OS/c1-2-18-11-13-20(14-12-18)22(26)21(25-15-7-4-8-16-25)23(27)24-17-19-9-5-3-6-10-19/h3-16,21H,2,17H2,1H3/t21-/m1/s1
InChIKeyZIPSDYGCBKTRSR-OAQYLSRUSA-N
MW374.51 g/mol
LogP4.11
Rot. Bonds7

About (2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate

(2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (PubChem CID 135761536) has the molecular formula C23H22N2OS and a molecular weight of 374.51 g/mol. Its IUPAC name is (2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.

Molecular Properties

Compound Name(2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
PubChem CID135761536
Molecular FormulaC23H22N2OS
Molecular Weight374.51 g/mol
Exact Mass374.15
IUPAC Name(2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESCCc1ccc(C(=O)[C@H](/C([S-])=N/Cc2ccccc2)[n+]2ccccc2)cc1
InChIInChI=1S/C23H22N2OS/c1-2-18-11-13-20(14-12-18)22(26)21(25-15-7-4-8-16-25)23(27)24-17-19-9-5-3-6-10-19/h3-16,21H,2,17H2,1H3/t21-/m1/s1
InChIKeyZIPSDYGCBKTRSR-OAQYLSRUSA-N
XLogP4.11
TPSA33.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 135761281
(2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8715324
(2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 8861243
N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777501
(2R)-3-(4-ethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8715492
3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777491
3-(4-tert-butylphenyl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8653537
3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7481378
(2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate
CID 8653702
1-(4-ethylphenyl)-2-phenylpropan-1-one
CID 14686087
butane-2,3-dione;ethylbenzene
CID 174875574
(2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate
CID 8715462

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The IUPAC name of (2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (CID 135761536) is (2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.
What is the SMILES notation for (2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The canonical SMILES for (2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is CCc1ccc(C(=O)[C@H](/C([S-])=N/Cc2ccccc2)[n+]2ccccc2)cc1.
What is the InChIKey of (2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The InChIKey is ZIPSDYGCBKTRSR-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22N2OS/c1-2-18-11-13-20(14-12-18)22(26)21(25-15-7-4-8-16-25)23(27)24-17-19-9-5-3-6-10-19/h3-16,21H,2,17H2,1H3/t21-/m1/s1.
What are the key properties of (2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
(2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate has a molecular weight of 374.51 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is sourced from PubChem (CID 135761536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).