(2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate

C21H25FN2OS — CID 8653702

IUPAC(2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate
SMILESCC/N=C(\[S-])[C@H](C(=O)c1ccc(F)cc1)[n+]1ccc(C(CC)CC)cc1
InChIInChI=1S/C21H25FN2OS/c1-4-15(5-2)16-11-13-24(14-12-16)19(21(26)23-6-3)20(25)17-7-9-18(22)10-8-17/h7-15,19H,4-6H2,1-3H3/t19-/m0/s1
InChIKeyFJQUIWNZZVXBPG-IBGZPJMESA-N
MW372.51 g/mol
LogP4.41
Rot. Bonds8

About (2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate

(2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate (PubChem CID 8653702) has the molecular formula C21H25FN2OS and a molecular weight of 372.51 g/mol. Its IUPAC name is (2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate.

Molecular Properties

Compound Name(2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate
PubChem CID8653702
Molecular FormulaC21H25FN2OS
Molecular Weight372.51 g/mol
Exact Mass372.17
IUPAC Name(2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate
SMILESCC/N=C(\[S-])[C@H](C(=O)c1ccc(F)cc1)[n+]1ccc(C(CC)CC)cc1
InChIInChI=1S/C21H25FN2OS/c1-4-15(5-2)16-11-13-24(14-12-16)19(21(26)23-6-3)20(25)17-7-9-18(22)10-8-17/h7-15,19H,4-6H2,1-3H3/t19-/m0/s1
InChIKeyFJQUIWNZZVXBPG-IBGZPJMESA-N
XLogP4.41
TPSA33.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.41
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

N-ethyl-3-(4-methoxyphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7777501
(2R)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-oxo-N-prop-2-enylpropanimidothioate
CID 7912722
(2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 8861243
3-(4-tert-butylphenyl)-N-ethyl-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-oxopropanimidothioate
CID 8653537
(2S)-N-(4-fluorophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanamide
CID 8878012
(2S)-3-(4-fluorophenyl)-N-(furan-2-ylmethyl)-2-(3-methylpyridin-1-ium-1-yl)-3-oxopropanimidothioate
CID 8715450
[(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium
CID 6940475
2-chloro-1-(4-fluorophenyl)butan-1-one
CID 15459067
(2S)-2-amino-1-(4-fluorophenyl)butan-1-one
CID 6940476
1-(4-tert-butylphenyl)-2-(4-fluorophenyl)-3-(4-pentan-3-ylphenyl)propan-1-one
CID 143696076
(2S)-1-(4-fluorophenyl)-2,3-dimethylbutan-1-one
CID 143361678
1,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropan-1-one
CID 75056323

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate?
The IUPAC name of (2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate (CID 8653702) is (2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate.
What is the SMILES notation for (2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate?
The canonical SMILES for (2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate is CC/N=C(\[S-])[C@H](C(=O)c1ccc(F)cc1)[n+]1ccc(C(CC)CC)cc1.
What is the InChIKey of (2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate?
The InChIKey is FJQUIWNZZVXBPG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25FN2OS/c1-4-15(5-2)16-11-13-24(14-12-16)19(21(26)23-6-3)20(25)17-7-9-18(22)10-8-17/h7-15,19H,4-6H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate?
(2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate has a molecular weight of 372.51 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate is sourced from PubChem (CID 8653702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).