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

C22H23N3O3S — CID 3644964

IUPACbenzyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCc1ccc(/N=C(\SCc2ccccc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H23N3O3S/c1-4-15-10-12-17(13-11-15)23-19(29-14-16-8-6-5-7-9-16)18-20(26)24(2)22(28)25(3)21(18)27/h5-13,26H,4,14H2,1-3H3/b23-19-
InChIKeyLHUBJJAWINRQAY-NMWGTECJSA-N
MW409.51 g/mol
LogP3.36
Rot. Bonds5

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

benzyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3644964) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is benzyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Namebenzyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3644964
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Namebenzyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCc1ccc(/N=C(\SCc2ccccc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H23N3O3S/c1-4-15-10-12-17(13-11-15)23-19(29-14-16-8-6-5-7-9-16)18-20(26)24(2)22(28)25(3)21(18)27/h5-13,26H,4,14H2,1-3H3/b23-19-
InChIKeyLHUBJJAWINRQAY-NMWGTECJSA-N
XLogP3.36
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.36
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

methyl 6-hydroxy-1,3-dimethyl-2,4-dioxo-N-phenyl-1,2,3,4-tetrahydropyrimidine-5-carbimidothioate
CID 660104
5-{[(2-chlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1419906
1,3-Dimethyl-5-{[(4-methylphenyl)amino]methylidene}-1,3-diazinane-2,4,6-trione
CID 2179717
5-{[(4-chlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1418394
5-[(biphenyl-2-ylamino)methylidene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 2721682
6-Hydroxy-1-methyl-5-[(4-phenylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 137638694
6-Hydroxy-1,3-dimethyl-5-[(4-phenylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 137647566
5-[2-(4-Fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-YL]-6-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 135594876
(4-bromophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3260350
[2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3279812
[2-(4-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3303311
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3403949

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of benzyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3644964) is benzyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for benzyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for benzyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCc1ccc(/N=C(\SCc2ccccc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of benzyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is LHUBJJAWINRQAY-NMWGTECJSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-15-10-12-17(13-11-15)23-19(29-14-16-8-6-5-7-9-16)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-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
benzyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 409.51 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3644964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).