(2R)-3-(4-ethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate

C22H22N2O3S — CID 8715492

IUPAC(2R)-3-(4-ethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
SMILESCCc1ccc(C(=O)[C@H](/C([S-])=N/Cc2ccco2)[n+]2cccc(CO)c2)cc1
InChIInChI=1S/C22H22N2O3S/c1-2-16-7-9-18(10-8-16)21(26)20(24-11-3-5-17(14-24)15-25)22(28)23-13-19-6-4-12-27-19/h3-12,14,20,25H,2,13,15H2,1H3/t20-/m1/s1
InChIKeyWVZLIXATDSWFJY-HXUWFJFHSA-N
MW394.50 g/mol
LogP3.19
Rot. Bonds8

About (2R)-3-(4-ethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate

(2R)-3-(4-ethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate (PubChem CID 8715492) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is (2R)-3-(4-ethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate.

Molecular Properties

Compound Name(2R)-3-(4-ethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
PubChem CID8715492
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name(2R)-3-(4-ethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
SMILESCCc1ccc(C(=O)[C@H](/C([S-])=N/Cc2ccco2)[n+]2cccc(CO)c2)cc1
InChIInChI=1S/C22H22N2O3S/c1-2-16-7-9-18(10-8-16)21(26)20(24-11-3-5-17(14-24)15-25)22(28)23-13-19-6-4-12-27-19/h3-12,14,20,25H,2,13,15H2,1H3/t20-/m1/s1
InChIKeyWVZLIXATDSWFJY-HXUWFJFHSA-N
XLogP3.19
TPSA66.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8715324
(2S)-3-(4-fluorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate
CID 8715450
(2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate
CID 8715462
(2R)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 135761536
(2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 135761281
(2S)-N-(furan-2-ylmethyl)-3-oxo-2-(4-propylpyridin-1-ium-1-yl)-3-thiophen-2-ylpropanimidothioate
CID 135761598
(2R)-3-(5-chlorothiophen-2-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 135761587
(2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 8861243
3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777491
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938324
2-[ethyl(furan-2-ylmethyl)amino]-1-(4-ethylphenyl)ethanone
CID 62036997
N-[(1R)-1-(4-ethylanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 1348306

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-ethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate?
The IUPAC name of (2R)-3-(4-ethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate (CID 8715492) is (2R)-3-(4-ethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate.
What is the SMILES notation for (2R)-3-(4-ethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate?
The canonical SMILES for (2R)-3-(4-ethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate is CCc1ccc(C(=O)[C@H](/C([S-])=N/Cc2ccco2)[n+]2cccc(CO)c2)cc1.
What is the InChIKey of (2R)-3-(4-ethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate?
The InChIKey is WVZLIXATDSWFJY-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-2-16-7-9-18(10-8-16)21(26)20(24-11-3-5-17(14-24)15-25)22(28)23-13-19-6-4-12-27-19/h3-12,14,20,25H,2,13,15H2,1H3/t20-/m1/s1.
What are the key properties of (2R)-3-(4-ethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate?
(2R)-3-(4-ethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate has a molecular weight of 394.50 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-ethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate is sourced from PubChem (CID 8715492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).