(2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate

C24H24N2O2S — CID 135761281

IUPAC(2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESCCc1ccc(C(=O)[C@H](/C([S-])=N/Cc2ccc(OC)cc2)[n+]2ccccc2)cc1
InChIInChI=1S/C24H24N2O2S/c1-3-18-7-11-20(12-8-18)23(27)22(26-15-5-4-6-16-26)24(29)25-17-19-9-13-21(28-2)14-10-19/h4-16,22H,3,17H2,1-2H3/t22-/m1/s1
InChIKeyAHUJUNWBVZZOAE-JOCHJYFZSA-N
MW404.54 g/mol
LogP4.11
Rot. Bonds8

About (2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate

(2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (PubChem CID 135761281) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is (2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.

Molecular Properties

Compound Name(2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
PubChem CID135761281
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name(2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESCCc1ccc(C(=O)[C@H](/C([S-])=N/Cc2ccc(OC)cc2)[n+]2ccccc2)cc1
InChIInChI=1S/C24H24N2O2S/c1-3-18-7-11-20(12-8-18)23(27)22(26-15-5-4-6-16-26)24(29)25-17-19-9-13-21(28-2)14-10-19/h4-16,22H,3,17H2,1-2H3/t22-/m1/s1
InChIKeyAHUJUNWBVZZOAE-JOCHJYFZSA-N
XLogP4.11
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 135761536
N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777501
(2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8715324
3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777491
N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide
CID 7777502
(2R)-3-(4-ethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8715492
3-[4-(difluoromethoxy)phenyl]-3-oxo-N-prop-2-enyl-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7481378
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
(2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate
CID 8653702
methyl 4-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024008

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The IUPAC name of (2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (CID 135761281) is (2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.
What is the SMILES notation for (2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The canonical SMILES for (2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is CCc1ccc(C(=O)[C@H](/C([S-])=N/Cc2ccc(OC)cc2)[n+]2ccccc2)cc1.
What is the InChIKey of (2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The InChIKey is AHUJUNWBVZZOAE-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-3-18-7-11-20(12-8-18)23(27)22(26-15-5-4-6-16-26)24(29)25-17-19-9-13-21(28-2)14-10-19/h4-16,22H,3,17H2,1-2H3/t22-/m1/s1.
What are the key properties of (2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
(2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate has a molecular weight of 404.54 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is sourced from PubChem (CID 135761281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).