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

C21H16ClFN2OS — CID 8861243

IUPAC(2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESO=C(c1ccc(Cl)cc1)[C@H](/C([S-])=N/Cc1ccc(F)cc1)[n+]1ccccc1
InChIInChI=1S/C21H16ClFN2OS/c22-17-8-6-16(7-9-17)20(26)19(25-12-2-1-3-13-25)21(27)24-14-15-4-10-18(23)11-5-15/h1-13,19H,14H2/t19-/m1/s1
InChIKeyUBKZNVQGHLRZBS-LJQANCHMSA-N
MW398.89 g/mol
LogP4.34
Rot. Bonds6

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

(2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (PubChem CID 8861243) has the molecular formula C21H16ClFN2OS and a molecular weight of 398.89 g/mol. Its IUPAC name is (2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.

Molecular Properties

Compound Name(2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
PubChem CID8861243
Molecular FormulaC21H16ClFN2OS
Molecular Weight398.89 g/mol
Exact Mass398.07
IUPAC Name(2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
SMILESO=C(c1ccc(Cl)cc1)[C@H](/C([S-])=N/Cc1ccc(F)cc1)[n+]1ccccc1
InChIInChI=1S/C21H16ClFN2OS/c22-17-8-6-16(7-9-17)20(26)19(25-12-2-1-3-13-25)21(27)24-14-15-4-10-18(23)11-5-15/h1-13,19H,14H2/t19-/m1/s1
InChIKeyUBKZNVQGHLRZBS-LJQANCHMSA-N
XLogP4.34
TPSA33.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.34
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)-N-benzyl-3-(4-ethylphenyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 135761536
(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
(2S)-N-ethyl-3-(4-fluorophenyl)-3-oxo-2-(4-pentan-3-ylpyridin-1-ium-1-yl)propanimidothioate
CID 8653702
bis(4-chlorophenyl)methanone;bis(4-fluorophenyl)methanone
CID 159883474
2-amino-2-[(4-chlorophenyl)methylimino]acetic acid
CID 89286361
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
4-chloro-N-[(1R)-2-(4-fluorophenyl)-1-hydroxy-2-oxoethyl]benzamide
CID 40598411
2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione
CID 102401186
(2S)-3-(3,4-dimethylphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate
CID 7734131
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The IUPAC name of (2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate (CID 8861243) is (2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate.
What is the SMILES notation for (2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The canonical SMILES for (2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is O=C(c1ccc(Cl)cc1)[C@H](/C([S-])=N/Cc1ccc(F)cc1)[n+]1ccccc1.
What is the InChIKey of (2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
The InChIKey is UBKZNVQGHLRZBS-LJQANCHMSA-N. The full InChI is InChI=1S/C21H16ClFN2OS/c22-17-8-6-16(7-9-17)20(26)19(25-12-2-1-3-13-25)21(27)24-14-15-4-10-18(23)11-5-15/h1-13,19H,14H2/t19-/m1/s1.
What are the key properties of (2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate?
(2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate has a molecular weight of 398.89 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-oxo-2-pyridin-1-ium-1-ylpropanimidothioate is sourced from PubChem (CID 8861243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).