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

C22H22ClN3O3S — CID 3373823

IUPAC(4-chlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCc1ccc(/N=C(\SCc2ccc(Cl)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H22ClN3O3S/c1-4-14-7-11-17(12-8-14)24-19(30-13-15-5-9-16(23)10-6-15)18-20(27)25(2)22(29)26(3)21(18)28/h5-12,27H,4,13H2,1-3H3/b24-19-
InChIKeyLXKSFELHNLCUJS-CLCOLTQESA-N
MW443.96 g/mol
LogP4.02
Rot. Bonds5

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

(4-chlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3373823) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3373823
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name(4-chlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCc1ccc(/N=C(\SCc2ccc(Cl)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H22ClN3O3S/c1-4-14-7-11-17(12-8-14)24-19(30-13-15-5-9-16(23)10-6-15)18-20(27)25(2)22(29)26(3)21(18)28/h5-12,27H,4,13H2,1-3H3/b24-19-
InChIKeyLXKSFELHNLCUJS-CLCOLTQESA-N
XLogP4.02
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.02
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
[2-(5-chloro-2-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3991403
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 4017223
(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-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093945
benzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094056
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 137094140
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094180
[2-(3-chloro-4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094183

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of (4-chlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3373823) is (4-chlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for (4-chlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for (4-chlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCc1ccc(/N=C(\SCc2ccc(Cl)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is LXKSFELHNLCUJS-CLCOLTQESA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-4-14-7-11-17(12-8-14)24-19(30-13-15-5-9-16(23)10-6-15)18-20(27)25(2)22(29)26(3)21(18)28/h5-12,27H,4,13H2,1-3H3/b24-19-.
What are the key properties of (4-chlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
(4-chlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 443.96 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3373823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).