(2R)-N-[(4-fluorophenyl)methyl]-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate

C20H17FN2OS2 — CID 8861290

IUPAC(2R)-N-[(4-fluorophenyl)methyl]-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate
SMILESCc1ccc[n+]([C@H](C(=O)c2cccs2)/C([S-])=N/Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H17FN2OS2/c1-14-4-2-10-23(13-14)18(19(24)17-5-3-11-26-17)20(25)22-12-15-6-8-16(21)9-7-15/h2-11,13,18H,12H2,1H3/t18-/m1/s1
InChIKeyIAVNNPYCAIUOQB-GOSISDBHSA-N
MW384.50 g/mol
LogP4.05
Rot. Bonds6

About (2R)-N-[(4-fluorophenyl)methyl]-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate

(2R)-N-[(4-fluorophenyl)methyl]-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate (PubChem CID 8861290) has the molecular formula C20H17FN2OS2 and a molecular weight of 384.50 g/mol. Its IUPAC name is (2R)-N-[(4-fluorophenyl)methyl]-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate.

Molecular Properties

Compound Name(2R)-N-[(4-fluorophenyl)methyl]-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate
PubChem CID8861290
Molecular FormulaC20H17FN2OS2
Molecular Weight384.50 g/mol
Exact Mass384.08
IUPAC Name(2R)-N-[(4-fluorophenyl)methyl]-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate
SMILESCc1ccc[n+]([C@H](C(=O)c2cccs2)/C([S-])=N/Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H17FN2OS2/c1-14-4-2-10-23(13-14)18(19(24)17-5-3-11-26-17)20(25)22-12-15-6-8-16(21)9-7-15/h2-11,13,18H,12H2,1H3/t18-/m1/s1
InChIKeyIAVNNPYCAIUOQB-GOSISDBHSA-N
XLogP4.05
TPSA33.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-fluorophenyl)methyl]-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate?
The IUPAC name of (2R)-N-[(4-fluorophenyl)methyl]-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate (CID 8861290) is (2R)-N-[(4-fluorophenyl)methyl]-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate.
What is the SMILES notation for (2R)-N-[(4-fluorophenyl)methyl]-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate?
The canonical SMILES for (2R)-N-[(4-fluorophenyl)methyl]-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate is Cc1ccc[n+]([C@H](C(=O)c2cccs2)/C([S-])=N/Cc2ccc(F)cc2)c1.
What is the InChIKey of (2R)-N-[(4-fluorophenyl)methyl]-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate?
The InChIKey is IAVNNPYCAIUOQB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H17FN2OS2/c1-14-4-2-10-23(13-14)18(19(24)17-5-3-11-26-17)20(25)22-12-15-6-8-16(21)9-7-15/h2-11,13,18H,12H2,1H3/t18-/m1/s1.
What are the key properties of (2R)-N-[(4-fluorophenyl)methyl]-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate?
(2R)-N-[(4-fluorophenyl)methyl]-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate has a molecular weight of 384.50 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-fluorophenyl)methyl]-2-(3-methylpyridin-1-ium-1-yl)-3-oxo-3-thiophen-2-ylpropanimidothioate is sourced from PubChem (CID 8861290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).