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

C16H16FN3O3S — CID 3894684

IUPACprop-2-enyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESC=CCS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H16FN3O3S/c1-4-9-24-13(18-11-7-5-10(17)6-8-11)12-14(21)19(2)16(23)20(3)15(12)22/h4-8,21H,1,9H2,2-3H3/b18-13-
InChIKeyOIGXJEKJGQMIPB-AQTBWJFISA-N
MW349.39 g/mol
LogP1.93
Rot. Bonds4

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

prop-2-enyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3894684) has the molecular formula C16H16FN3O3S and a molecular weight of 349.39 g/mol. Its IUPAC name is prop-2-enyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Nameprop-2-enyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3894684
Molecular FormulaC16H16FN3O3S
Molecular Weight349.39 g/mol
Exact Mass349.09
IUPAC Nameprop-2-enyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESC=CCS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H16FN3O3S/c1-4-9-24-13(18-11-7-5-10(17)6-8-11)12-14(21)19(2)16(23)20(3)15(12)22/h4-8,21H,1,9H2,2-3H3/b18-13-
InChIKeyOIGXJEKJGQMIPB-AQTBWJFISA-N
XLogP1.93
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.93
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
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
1,3-dimethyl-5-({[2-(phenylthio)phenyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1321643
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
(E)-1-allyl-5-(1-((3-fluorophenyl)amino)propylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 937400
(E)-1-allyl-5-(1-((4-fluorophenyl)amino)propylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 938088
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
5-[(1E)-N-(3-fluorophenyl)ethanimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
CID 1401183
(E)-1-allyl-5-(1-((2-fluorophenyl)amino)propylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1401419

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of prop-2-enyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3894684) is prop-2-enyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for prop-2-enyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for prop-2-enyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is C=CCS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of prop-2-enyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is OIGXJEKJGQMIPB-AQTBWJFISA-N. The full InChI is InChI=1S/C16H16FN3O3S/c1-4-9-24-13(18-11-7-5-10(17)6-8-11)12-14(21)19(2)16(23)20(3)15(12)22/h4-8,21H,1,9H2,2-3H3/b18-13-.
What are the key properties of prop-2-enyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
prop-2-enyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 349.39 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3894684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).