[2-(2-chloroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C23H23ClN4O4S — CID 3287991

IUPAC[2-(2-chloroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCc1ccc(/N=C(\SCC(=O)Nc2ccccc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H23ClN4O4S/c1-4-14-9-11-15(12-10-14)25-20(19-21(30)27(2)23(32)28(3)22(19)31)33-13-18(29)26-17-8-6-5-7-16(17)24/h5-12,30H,4,13H2,1-3H3,(H,26,29)/b25-20-
InChIKeyGNHRAGNREMGGLU-QQTULTPQSA-N
MW486.98 g/mol
LogP3.46
Rot. Bonds6

About [2-(2-chloroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

[2-(2-chloroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3287991) has the molecular formula C23H23ClN4O4S and a molecular weight of 486.98 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3287991
Molecular FormulaC23H23ClN4O4S
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCc1ccc(/N=C(\SCC(=O)Nc2ccccc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H23ClN4O4S/c1-4-14-9-11-15(12-10-14)25-20(19-21(30)27(2)23(32)28(3)22(19)31)33-13-18(29)26-17-8-6-5-7-16(17)24/h5-12,30H,4,13H2,1-3H3,(H,26,29)/b25-20-
InChIKeyGNHRAGNREMGGLU-QQTULTPQSA-N
XLogP3.46
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 53.46
H-Bond Donors ≤ 52
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-{[(2-chlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1419906
5-{[(4-chlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1418394
N-(3-chloro-4-methylphenyl)-2-((1-(3-(dimethylamino)propyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)acetamide
CID 18578815
[2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3279812
[2-(4-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3303311
[2-(4-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3413388
[2-(3,5-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3422908
[2-(4-fluoroanilino)-2-oxoethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3431856
[2-(2-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3460050
[2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3903824
[2-(4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3911772
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3938015

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3287991) is [2-(2-chloroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCc1ccc(/N=C(\SCC(=O)Nc2ccccc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is GNHRAGNREMGGLU-QQTULTPQSA-N. The full InChI is InChI=1S/C23H23ClN4O4S/c1-4-14-9-11-15(12-10-14)25-20(19-21(30)27(2)23(32)28(3)22(19)31)33-13-18(29)26-17-8-6-5-7-16(17)24/h5-12,30H,4,13H2,1-3H3,(H,26,29)/b25-20-.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(2-chloroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 486.98 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3287991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).