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

C23H24ClN3O4S — CID 3594676

IUPAC2-(2-chlorophenoxy)ethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCCOc2ccccc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1C
InChIInChI=1S/C23H24ClN3O4S/c1-14-9-10-16(13-15(14)2)25-20(19-21(28)26(3)23(30)27(4)22(19)29)32-12-11-31-18-8-6-5-7-17(18)24/h5-10,13,28H,11-12H2,1-4H3/b25-20-
InChIKeyGZYFQGLRFXGRLW-QQTULTPQSA-N
MW473.98 g/mol
LogP3.95
Rot. Bonds6

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

2-(2-chlorophenoxy)ethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3594676) has the molecular formula C23H24ClN3O4S and a molecular weight of 473.98 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)ethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name2-(2-chlorophenoxy)ethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3594676
Molecular FormulaC23H24ClN3O4S
Molecular Weight473.98 g/mol
Exact Mass473.12
IUPAC Name2-(2-chlorophenoxy)ethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCCOc2ccccc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1C
InChIInChI=1S/C23H24ClN3O4S/c1-14-9-10-16(13-15(14)2)25-20(19-21(28)26(3)23(30)27(4)22(19)29)32-12-11-31-18-8-6-5-7-17(18)24/h5-10,13,28H,11-12H2,1-4H3/b25-20-
InChIKeyGZYFQGLRFXGRLW-QQTULTPQSA-N
XLogP3.95
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2-chlorophenoxy)ethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chlorophenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3580142
[2-(4-ethoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3265153
2-(4-methylphenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3303382
2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3329079
(3,4-dichlorophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3405823
2-(4-methylphenoxy)ethyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3413390
2-(2-chlorophenoxy)ethyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3454441
2-(2-chlorophenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3881618
2-phenoxyethyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3903829
benzyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3938304
2-phenoxyethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3966316
2-(2-chlorophenoxy)ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4313140

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)ethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of 2-(2-chlorophenoxy)ethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3594676) is 2-(2-chlorophenoxy)ethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for 2-(2-chlorophenoxy)ethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for 2-(2-chlorophenoxy)ethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cc1ccc(/N=C(\SCCOc2ccccc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1C.
What is the InChIKey of 2-(2-chlorophenoxy)ethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is GZYFQGLRFXGRLW-QQTULTPQSA-N. The full InChI is InChI=1S/C23H24ClN3O4S/c1-14-9-10-16(13-15(14)2)25-20(19-21(28)26(3)23(30)27(4)22(19)29)32-12-11-31-18-8-6-5-7-17(18)24/h5-10,13,28H,11-12H2,1-4H3/b25-20-.
What are the key properties of 2-(2-chlorophenoxy)ethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
2-(2-chlorophenoxy)ethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 473.98 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)ethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3594676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).