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

C22H23N3O3S — CID 3882985

IUPACbenzyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCc2ccccc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1C
InChIInChI=1S/C22H23N3O3S/c1-14-10-11-17(12-15(14)2)23-19(29-13-16-8-6-5-7-9-16)18-20(26)24(3)22(28)25(4)21(18)27/h5-12,26H,13H2,1-4H3/b23-19-
InChIKeyHQGCHIALZBAHPQ-NMWGTECJSA-N
MW409.51 g/mol
LogP3.42
Rot. Bonds4

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

benzyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3882985) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is benzyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Namebenzyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3882985
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Namebenzyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCc2ccccc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1C
InChIInChI=1S/C22H23N3O3S/c1-14-10-11-17(12-15(14)2)23-19(29-13-16-8-6-5-7-9-16)18-20(26)24(3)22(28)25(4)21(18)27/h5-12,26H,13H2,1-4H3/b23-19-
InChIKeyHQGCHIALZBAHPQ-NMWGTECJSA-N
XLogP3.42
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.42
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
6-Hydroxy-1,3-dimethyl-5-(naphthalen-2-yliminomethyl)pyrimidine-2,4-dione
CID 137098387
6-Hydroxy-1,3-dimethyl-5-[(4-phenylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 137647566
[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-(4-fluoroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3413388
[2-(2,3-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3561996
prop-2-enyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3894684
[2-(4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3911772
[2-(3-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3949124
[2-(2-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3950252

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of benzyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3882985) is benzyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for benzyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for benzyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cc1ccc(/N=C(\SCc2ccccc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1C.
What is the InChIKey of benzyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is HQGCHIALZBAHPQ-NMWGTECJSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14-10-11-17(12-15(14)2)23-19(29-13-16-8-6-5-7-9-16)18-20(26)24(3)22(28)25(4)21(18)27/h5-12,26H,13H2,1-4H3/b23-19-.
What are the key properties of benzyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
benzyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 409.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3882985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).