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

C22H21Cl2N3O3S — CID 3294208

IUPAC(3,4-dichlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCc1ccc(/N=C(\SCc2ccc(Cl)c(Cl)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H21Cl2N3O3S/c1-4-13-5-8-15(9-6-13)25-19(31-12-14-7-10-16(23)17(24)11-14)18-20(28)26(2)22(30)27(3)21(18)29/h5-11,28H,4,12H2,1-3H3/b25-19-
InChIKeyZZOZXHMTTBIOEN-PLRJNAJWSA-N
MW478.40 g/mol
LogP4.67
Rot. Bonds5

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

(3,4-dichlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3294208) has the molecular formula C22H21Cl2N3O3S and a molecular weight of 478.40 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3294208
Molecular FormulaC22H21Cl2N3O3S
Molecular Weight478.40 g/mol
Exact Mass477.07
IUPAC Name(3,4-dichlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCc1ccc(/N=C(\SCc2ccc(Cl)c(Cl)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H21Cl2N3O3S/c1-4-13-5-8-15(9-6-13)25-19(31-12-14-7-10-16(23)17(24)11-14)18-20(28)26(2)22(30)27(3)21(18)29/h5-11,28H,4,12H2,1-3H3/b25-19-
InChIKeyZZOZXHMTTBIOEN-PLRJNAJWSA-N
XLogP4.67
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 54.67
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

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
(4-chlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4222465
(2,4-dichlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4325381
(3,4-dichlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5032279
(2-chlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168278
5-[(benzylsulfanyl)(phenylamino)methylidene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1417175
5-{[(3,4-dichlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1418803
5-{[(3-chlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1540768
5-{[(3,4-dichlorobenzyl)sulfanyl](prop-2-en-1-ylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1560095
[2-(2-chloroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3287991
(2-chlorophenyl)methyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373680

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of (3,4-dichlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3294208) is (3,4-dichlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for (3,4-dichlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCc1ccc(/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-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is ZZOZXHMTTBIOEN-PLRJNAJWSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3S/c1-4-13-5-8-15(9-6-13)25-19(31-12-14-7-10-16(23)17(24)11-14)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-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
(3,4-dichlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 478.40 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3294208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).