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

C22H23N3O4S — CID 3938304

IUPACbenzyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCc2ccccc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H23N3O4S/c1-4-29-17-12-10-16(11-13-17)23-19(30-14-15-8-6-5-7-9-15)18-20(26)24(2)22(28)25(3)21(18)27/h5-13,26H,4,14H2,1-3H3/b23-19-
InChIKeyGFPJUDCTRZAZJI-NMWGTECJSA-N
MW425.51 g/mol
LogP3.20
Rot. Bonds6

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

benzyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3938304) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is benzyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Namebenzyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3938304
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Namebenzyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCc2ccccc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H23N3O4S/c1-4-29-17-12-10-16(11-13-17)23-19(30-14-15-8-6-5-7-9-15)18-20(26)24(2)22(28)25(3)21(18)27/h5-13,26H,4,14H2,1-3H3/b23-19-
InChIKeyGFPJUDCTRZAZJI-NMWGTECJSA-N
XLogP3.20
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.20
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

(Z)-1-benzyl-5-(((4-ethoxyphenyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 3410008
5-(5-Benzyloxy-1H-indol-3-ylmethylene)-1,3-diethyl-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 135921196
5-{[(4-ethoxyphenyl)amino]methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 3667846
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-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4563049
[2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5040467
2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5226996
1-(4-Ethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]pyrazin-2-one
CID 7386599
1-(4-Ethoxyphenyl)-3-[(3-fluorophenyl)methylsulfanyl]pyrazin-2-one
CID 7386600
1-(4-Ethoxyphenyl)-3-[(4-fluorophenyl)methylsulfanyl]pyrazin-2-one
CID 7386613
3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5,6-dimethyl-4aH-thieno[2,3-d]pyrimidin-1-ium-2,4-dione
CID 73888173

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of benzyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3938304) is benzyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for benzyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for benzyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCOc1ccc(/N=C(\SCc2ccccc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of benzyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is GFPJUDCTRZAZJI-NMWGTECJSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-4-29-17-12-10-16(11-13-17)23-19(30-14-15-8-6-5-7-9-15)18-20(26)24(2)22(28)25(3)21(18)27/h5-13,26H,4,14H2,1-3H3/b23-19-.
What are the key properties of benzyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
benzyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 425.51 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3938304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).