(3,4-dichlorophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C22H21Cl2N3O4S — CID 3405823

IUPAC(3,4-dichlorophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCc2ccc(Cl)c(Cl)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H21Cl2N3O4S/c1-4-31-15-8-6-14(7-9-15)25-19(32-12-13-5-10-16(23)17(24)11-13)18-20(28)26(2)22(30)27(3)21(18)29/h5-11,28H,4,12H2,1-3H3/b25-19-
InChIKeyAQWQJPULOJUSRD-PLRJNAJWSA-N
MW494.40 g/mol
LogP4.51
Rot. Bonds6

About (3,4-dichlorophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

(3,4-dichlorophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3405823) has the molecular formula C22H21Cl2N3O4S and a molecular weight of 494.40 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3405823
Molecular FormulaC22H21Cl2N3O4S
Molecular Weight494.40 g/mol
Exact Mass493.06
IUPAC Name(3,4-dichlorophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCc2ccc(Cl)c(Cl)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H21Cl2N3O4S/c1-4-31-15-8-6-14(7-9-15)25-19(32-12-13-5-10-16(23)17(24)11-13)18-20(28)26(2)22(30)27(3)21(18)29/h5-11,28H,4,12H2,1-3H3/b25-19-
InChIKeyAQWQJPULOJUSRD-PLRJNAJWSA-N
XLogP4.51
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 54.51
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

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-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137155940
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
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-(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-(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 (3,4-dichlorophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of (3,4-dichlorophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3405823) is (3,4-dichlorophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for (3,4-dichlorophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCOc1ccc(/N=C(\SCc2ccc(Cl)c(Cl)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of (3,4-dichlorophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is AQWQJPULOJUSRD-PLRJNAJWSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4S/c1-4-31-15-8-6-14(7-9-15)25-19(32-12-13-5-10-16(23)17(24)11-13)18-20(28)26(2)22(30)27(3)21(18)29/h5-11,28H,4,12H2,1-3H3/b25-19-.
What are the key properties of (3,4-dichlorophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
(3,4-dichlorophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 494.40 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3405823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).