ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C15H16FN3O3S — CID 3899014

IUPACethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H16FN3O3S/c1-4-23-12(17-10-7-5-9(16)6-8-10)11-13(20)18(2)15(22)19(3)14(11)21/h5-8,20H,4H2,1-3H3/b17-12-
InChIKeyBUBDWHGZTBTRHH-ATVHPVEESA-N
MW337.38 g/mol
LogP1.76
Rot. Bonds3

About ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3899014) has the molecular formula C15H16FN3O3S and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Nameethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3899014
Molecular FormulaC15H16FN3O3S
Molecular Weight337.38 g/mol
Exact Mass337.09
IUPAC Nameethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H16FN3O3S/c1-4-23-12(17-10-7-5-9(16)6-8-10)11-13(20)18(2)15(22)19(3)14(11)21/h5-8,20H,4H2,1-3H3/b17-12-
InChIKeyBUBDWHGZTBTRHH-ATVHPVEESA-N
XLogP1.76
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(Anilinomethylene)-1,3-dimethylbarbituric acid
CID 2320102
1-allyl-5-{[(4-fluorophenyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1908935
methyl 6-hydroxy-1,3-dimethyl-2,4-dioxo-N-phenyl-1,2,3,4-tetrahydropyrimidine-5-carbimidothioate
CID 660104
5-{1-[(4-fluorophenyl)amino]ethylidene}-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 885507
5-{[(4-fluorophenyl)amino]methylene}-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1905204
4,6(1H,5H)-Pyrimidinedione, 1,3-diethyldihydro-5-[(phenylamino)methylene]-2-thioxo-
CID 951964
5-{[(4-Fluorophenyl)amino]methylene}-1,3-dimethyl-2-thioxo-1,3-dihydropyrimidi ne-4,6-dione
CID 672314
5-[(4-Fluoroanilino)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2785930
(Z)-1-allyl-5-(1-((4-fluorophenyl)amino)ethylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 931390
(5Z)-5-{1-[(3-fluorophenyl)amino]ethylidene}-6-hydroxy-3-(prop-2-en-1-yl)pyrimidine-2,4(3H,5H)-dione
CID 937264
5-{1-[(4-fluorophenyl)amino]propylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1399575
5-[(1E)-N-(3-fluorophenyl)propanimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
CID 1400979

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3899014) is ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is BUBDWHGZTBTRHH-ATVHPVEESA-N. The full InChI is InChI=1S/C15H16FN3O3S/c1-4-23-12(17-10-7-5-9(16)6-8-10)11-13(20)18(2)15(22)19(3)14(11)21/h5-8,20H,4H2,1-3H3/b17-12-.
What are the key properties of ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 337.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3899014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).