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

C22H22ClN3O4S — CID 3881618

IUPAC2-(2-chlorophenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCCOc2ccccc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H22ClN3O4S/c1-14-8-10-15(11-9-14)24-19(18-20(27)25(2)22(29)26(3)21(18)28)31-13-12-30-17-7-5-4-6-16(17)23/h4-11,27H,12-13H2,1-3H3/b24-19-
InChIKeyPCYJGFBQGAFJHC-CLCOLTQESA-N
MW459.96 g/mol
LogP3.64
Rot. Bonds6

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

2-(2-chlorophenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3881618) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name2-(2-chlorophenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3881618
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Name2-(2-chlorophenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCCOc2ccccc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H22ClN3O4S/c1-14-8-10-15(11-9-14)24-19(18-20(27)25(2)22(29)26(3)21(18)28)31-13-12-30-17-7-5-4-6-16(17)23/h4-11,27H,12-13H2,1-3H3/b24-19-
InChIKeyPCYJGFBQGAFJHC-CLCOLTQESA-N
XLogP3.64
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.64
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'}

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Related Compounds

2-phenoxyethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373685
2-(2-chlorophenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3580142
2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5226996
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 N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3594676
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of 2-(2-chlorophenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (CID 3881618) is 2-(2-chlorophenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for 2-(2-chlorophenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for 2-(2-chlorophenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is Cc1ccc(/N=C(\SCCOc2ccccc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of 2-(2-chlorophenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is PCYJGFBQGAFJHC-CLCOLTQESA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-14-8-10-15(11-9-14)24-19(18-20(27)25(2)22(29)26(3)21(18)28)31-13-12-30-17-7-5-4-6-16(17)23/h4-11,27H,12-13H2,1-3H3/b24-19-.
What are the key properties of 2-(2-chlorophenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
2-(2-chlorophenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 459.96 g/mol, XLogP of 3.64, 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 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3881618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).