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

C24H24N2O2S — CID 8715324

IUPAC(2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
SMILESCCc1ccc(C(=O)[C@H](/C([S-])=N/Cc2ccccc2)[n+]2cccc(CO)c2)cc1
InChIInChI=1S/C24H24N2O2S/c1-2-18-10-12-21(13-11-18)23(28)22(26-14-6-9-20(16-26)17-27)24(29)25-15-19-7-4-3-5-8-19/h3-14,16,22,27H,2,15,17H2,1H3/t22-/m1/s1
InChIKeyQYTWSFDNDXXXFQ-JOCHJYFZSA-N
MW404.54 g/mol
LogP3.60
Rot. Bonds8

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

(2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate (PubChem CID 8715324) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is (2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate.

Molecular Properties

Compound Name(2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
PubChem CID8715324
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name(2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
SMILESCCc1ccc(C(=O)[C@H](/C([S-])=N/Cc2ccccc2)[n+]2cccc(CO)c2)cc1
InChIInChI=1S/C24H24N2O2S/c1-2-18-10-12-21(13-11-18)23(28)22(26-14-6-9-20(16-26)17-27)24(29)25-15-19-7-4-3-5-8-19/h3-14,16,22,27H,2,15,17H2,1H3/t22-/m1/s1
InChIKeyQYTWSFDNDXXXFQ-JOCHJYFZSA-N
XLogP3.60
TPSA53.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
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
(2R)-3-(4-ethylphenyl)-N-(furan-2-ylmethyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8715492
3-(4-tert-butylphenyl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8653537
(2R)-3-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 135761281
(2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 8861243
(2S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate
CID 8715462
N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777501
3-[4-(difluoromethoxy)phenyl]-N-ethyl-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777491
1-(4-ethylphenyl)-2-phenylpropan-1-one
CID 14686087
butane-2,3-dione;ethylbenzene
CID 174875574
(2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate
CID 8653702
2-benzylsulfanyl-1-(4-ethylphenyl)propan-1-one
CID 43218535

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate?
The IUPAC name of (2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate (CID 8715324) is (2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate.
What is the SMILES notation for (2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate?
The canonical SMILES for (2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate is CCc1ccc(C(=O)[C@H](/C([S-])=N/Cc2ccccc2)[n+]2cccc(CO)c2)cc1.
What is the InChIKey of (2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate?
The InChIKey is QYTWSFDNDXXXFQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-2-18-10-12-21(13-11-18)23(28)22(26-14-6-9-20(16-26)17-27)24(29)25-15-19-7-4-3-5-8-19/h3-14,16,22,27H,2,15,17H2,1H3/t22-/m1/s1.
What are the key properties of (2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate?
(2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate has a molecular weight of 404.54 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-3-(4-ethylphenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate is sourced from PubChem (CID 8715324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).