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

C16H19N3O3S — CID 3940489

IUPACethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCS/C(=N\c1cccc(C)c1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H19N3O3S/c1-5-23-13(17-11-8-6-7-10(2)9-11)12-14(20)18(3)16(22)19(4)15(12)21/h6-9,20H,5H2,1-4H3/b17-13-
InChIKeyCXIVAEUYHFOIQY-LGMDPLHJSA-N
MW333.41 g/mol
LogP1.93
Rot. Bonds3

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

ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3940489) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3940489
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Nameethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCS/C(=N\c1cccc(C)c1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H19N3O3S/c1-5-23-13(17-11-8-6-7-10(2)9-11)12-14(20)18(3)16(22)19(4)15(12)21/h6-9,20H,5H2,1-4H3/b17-13-
InChIKeyCXIVAEUYHFOIQY-LGMDPLHJSA-N
XLogP1.93
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
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'}

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Related Compounds

1,3-Dimethyl-5-[1-(3-trifluoromethyl-phenylamino)-propylidene]-pyrimidine-2,4,6-trione
CID 1403133
1,3-dimethyl-5-{[3-(trifluoromethyl)anilino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2308729
methyl 6-hydroxy-1,3-dimethyl-2,4-dioxo-N-phenyl-1,2,3,4-tetrahydropyrimidine-5-carbimidothioate
CID 660104
5-[(benzylsulfanyl)(methylamino)methylidene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 666761
5-{[(2-chlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1419906
1,3-dimethyl-5-{[(3-methylphenyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1375946
5-{[(4-chlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1418394
(4-bromophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3260350
[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-(3,5-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3422908
methyl 2-[N-(4-fluorophenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate
CID 3496278

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (CID 3940489) is ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is CCS/C(=N\c1cccc(C)c1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is CXIVAEUYHFOIQY-LGMDPLHJSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-5-23-13(17-11-8-6-7-10(2)9-11)12-14(20)18(3)16(22)19(4)15(12)21/h6-9,20H,5H2,1-4H3/b17-13-.
What are the key properties of ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 333.41 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3940489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).