methyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate

C16H16FN3O5S — CID 3496278

IUPACmethyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate
SMILESCOC(=O)CS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H16FN3O5S/c1-19-14(22)12(15(23)20(2)16(19)24)13(26-8-11(21)25-3)18-10-6-4-9(17)5-7-10/h4-7,22H,8H2,1-3H3/b18-13-
InChIKeyLBMYWDFKQLBDRC-AQTBWJFISA-N
MW381.39 g/mol
LogP0.91
Rot. Bonds4

About methyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate

methyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate (PubChem CID 3496278) has the molecular formula C16H16FN3O5S and a molecular weight of 381.39 g/mol. Its IUPAC name is methyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate
PubChem CID3496278
Molecular FormulaC16H16FN3O5S
Molecular Weight381.39 g/mol
Exact Mass381.08
IUPAC Namemethyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate
SMILESCOC(=O)CS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H16FN3O5S/c1-19-14(22)12(15(23)20(2)16(19)24)13(26-8-11(21)25-3)18-10-6-4-9(17)5-7-10/h4-7,22H,8H2,1-3H3/b18-13-
InChIKeyLBMYWDFKQLBDRC-AQTBWJFISA-N
XLogP0.91
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate with MolForge

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Related Compounds

methyl 6-hydroxy-1,3-dimethyl-2,4-dioxo-N-phenyl-1,2,3,4-tetrahydropyrimidine-5-carbimidothioate
CID 660104
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3403949
[2-(diethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3413385
[2-(2-methylpropylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3488783
[2-(4-fluoroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3544254
[2-(2-methoxyethylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3547665
[2-oxo-2-(propylamino)ethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3884445
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3894560
prop-2-enyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3894684
ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3899014
[2-(dipropylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3899015
[2-(butylamino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3913733

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate?
The IUPAC name of methyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate (CID 3496278) is methyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate?
The canonical SMILES for methyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate is COC(=O)CS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of methyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate?
The InChIKey is LBMYWDFKQLBDRC-AQTBWJFISA-N. The full InChI is InChI=1S/C16H16FN3O5S/c1-19-14(22)12(15(23)20(2)16(19)24)13(26-8-11(21)25-3)18-10-6-4-9(17)5-7-10/h4-7,22H,8H2,1-3H3/b18-13-.
What are the key properties of methyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate?
methyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate has a molecular weight of 381.39 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate is sourced from PubChem (CID 3496278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).