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

C16H19N3O4S — CID 3894558

IUPACethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCS/C(=N\c1ccc(OC)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H19N3O4S/c1-5-24-13(17-10-6-8-11(23-4)9-7-10)12-14(20)18(2)16(22)19(3)15(12)21/h6-9,20H,5H2,1-4H3/b17-13-
InChIKeyORFVKRJYUWBPIP-LGMDPLHJSA-N
MW349.41 g/mol
LogP1.63
Rot. Bonds4

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

ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3894558) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Nameethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3894558
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Nameethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCS/C(=N\c1ccc(OC)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H19N3O4S/c1-5-24-13(17-10-6-8-11(23-4)9-7-10)12-14(20)18(2)16(22)19(3)15(12)21/h6-9,20H,5H2,1-4H3/b17-13-
InChIKeyORFVKRJYUWBPIP-LGMDPLHJSA-N
XLogP1.63
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-{[(4-Methoxyphenyl)amino]methylidene}-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2288258
(5Z)-3-butyl-5-{1-[(4-ethoxyphenyl)amino]propylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 3717926
5-{[(4-methoxyphenyl)amino]methylene}-1-(2-thienylmethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 3859051
5-{[(4-methoxyphenyl)amino]methylene}-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1375948
(5Z)-1-butyl-5-[1-(4-ethoxyanilino)ethylidene]-1,3-diazinane-2,4,6-trione
CID 662692
1,3-dicyclohexyl-5-{[(4-methoxyphenyl)amino]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1379444
5-{[(4-ethoxyphenyl)amino]methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 3667846
2-phenoxyethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373685
[2-(4-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4563049
[2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5040467
2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5226996
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093637

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3894558) is ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCS/C(=N\c1ccc(OC)cc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is ORFVKRJYUWBPIP-LGMDPLHJSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-5-24-13(17-10-6-8-11(23-4)9-7-10)12-14(20)18(2)16(22)19(3)15(12)21/h6-9,20H,5H2,1-4H3/b17-13-.
What are the key properties of ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 349.41 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3894558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).