1-benzyl-3-(3-methylsulfanylphenyl)-7H-purine-2,6-dione

C19H16N4O2S — CID 2822837

IUPAC1-benzyl-3-(3-methylsulfanylphenyl)-7H-purine-2,6-dione
SMILESCSc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1
InChIInChI=1S/C19H16N4O2S/c1-26-15-9-5-8-14(10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,20,21)
InChIKeyLGAWBIHZPOQDOR-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.65
Rot. Bonds4

About 1-benzyl-3-(3-methylsulfanylphenyl)-7H-purine-2,6-dione

1-benzyl-3-(3-methylsulfanylphenyl)-7H-purine-2,6-dione (PubChem CID 2822837) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 1-benzyl-3-(3-methylsulfanylphenyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3-(3-methylsulfanylphenyl)-7H-purine-2,6-dione
PubChem CID2822837
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name1-benzyl-3-(3-methylsulfanylphenyl)-7H-purine-2,6-dione
SMILESCSc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1
InChIInChI=1S/C19H16N4O2S/c1-26-15-9-5-8-14(10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,20,21)
InChIKeyLGAWBIHZPOQDOR-UHFFFAOYSA-N
XLogP2.65
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
CID 447371
1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione
CID 2822876
1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-phenyl-
CID 1939378
3-Methyl-1-phenethyl-3,7-dihydro-purine-2,6-dione
CID 10869347
PORCN inhibitor
CID 86763941
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide
CID 86764709
1-benzyl-3-phenyl-7H-purine-2,6-dione
CID 2823055
1-benzyl-3-(2-methylphenyl)-3,7-dihydro-1H-purine-2,6-dione
CID 2823068
Promethazine Teoclate
CID 63030
8-[(dibenzylamino)methyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 662855
1,3-Dibenzyl-3,7-dihydro-purine-2,6-dione
CID 250782
1-Benzyl-3-methyl-3,7-dihydro-purine-2,6-dione
CID 11821203

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methylsulfanylphenyl)-7H-purine-2,6-dione?
The IUPAC name of 1-benzyl-3-(3-methylsulfanylphenyl)-7H-purine-2,6-dione (CID 2822837) is 1-benzyl-3-(3-methylsulfanylphenyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1-benzyl-3-(3-methylsulfanylphenyl)-7H-purine-2,6-dione?
The canonical SMILES for 1-benzyl-3-(3-methylsulfanylphenyl)-7H-purine-2,6-dione is CSc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1.
What is the InChIKey of 1-benzyl-3-(3-methylsulfanylphenyl)-7H-purine-2,6-dione?
The InChIKey is LGAWBIHZPOQDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-26-15-9-5-8-14(10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,20,21).
What are the key properties of 1-benzyl-3-(3-methylsulfanylphenyl)-7H-purine-2,6-dione?
1-benzyl-3-(3-methylsulfanylphenyl)-7H-purine-2,6-dione has a molecular weight of 364.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methylsulfanylphenyl)-7H-purine-2,6-dione is sourced from PubChem (CID 2822837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).