7-benzyl-3-methyl-8-propan-2-ylsulfanyl-4,5-dihydropurine-2,6-dione

C16H20N4O2S — CID 78207069

IUPAC7-benzyl-3-methyl-8-propan-2-ylsulfanyl-4,5-dihydropurine-2,6-dione
SMILESCC(C)SC1=NC2C(C(=O)NC(=O)N2C)N1Cc1ccccc1
InChIInChI=1S/C16H20N4O2S/c1-10(2)23-16-17-13-12(14(21)18-15(22)19(13)3)20(16)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3,(H,18,21,22)
InChIKeyFHMLHJKPDWWZLI-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.88
Rot. Bonds3

About 7-benzyl-3-methyl-8-propan-2-ylsulfanyl-4,5-dihydropurine-2,6-dione

7-benzyl-3-methyl-8-propan-2-ylsulfanyl-4,5-dihydropurine-2,6-dione (PubChem CID 78207069) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 7-benzyl-3-methyl-8-propan-2-ylsulfanyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-methyl-8-propan-2-ylsulfanyl-4,5-dihydropurine-2,6-dione
PubChem CID78207069
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name7-benzyl-3-methyl-8-propan-2-ylsulfanyl-4,5-dihydropurine-2,6-dione
SMILESCC(C)SC1=NC2C(C(=O)NC(=O)N2C)N1Cc1ccccc1
InChIInChI=1S/C16H20N4O2S/c1-10(2)23-16-17-13-12(14(21)18-15(22)19(13)3)20(16)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3,(H,18,21,22)
InChIKeyFHMLHJKPDWWZLI-UHFFFAOYSA-N
XLogP1.88
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-methyl-8-propan-2-ylsulfanyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-benzyl-3-methyl-8-propan-2-ylsulfanyl-4,5-dihydropurine-2,6-dione (CID 78207069) is 7-benzyl-3-methyl-8-propan-2-ylsulfanyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-methyl-8-propan-2-ylsulfanyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-benzyl-3-methyl-8-propan-2-ylsulfanyl-4,5-dihydropurine-2,6-dione is CC(C)SC1=NC2C(C(=O)NC(=O)N2C)N1Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-methyl-8-propan-2-ylsulfanyl-4,5-dihydropurine-2,6-dione?
The InChIKey is FHMLHJKPDWWZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-10(2)23-16-17-13-12(14(21)18-15(22)19(13)3)20(16)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3,(H,18,21,22).
What are the key properties of 7-benzyl-3-methyl-8-propan-2-ylsulfanyl-4,5-dihydropurine-2,6-dione?
7-benzyl-3-methyl-8-propan-2-ylsulfanyl-4,5-dihydropurine-2,6-dione has a molecular weight of 332.43 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-methyl-8-propan-2-ylsulfanyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78207069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).