9-phenyl-8-sulfanylidene-3,7-dihydropurine-2,6-dione

C11H8N4O2S — CID 3743575

IUPAC9-phenyl-8-sulfanylidene-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(=S)n(-c3ccccc3)c2[nH]1
InChIInChI=1S/C11H8N4O2S/c16-9-7-8(13-10(17)14-9)15(11(18)12-7)6-4-2-1-3-5-6/h1-5H,(H,12,18)(H2,13,14,16,17)
InChIKeyIFKGLNGMNJBJSN-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.06
Rot. Bonds1

About 9-phenyl-8-sulfanylidene-3,7-dihydropurine-2,6-dione

9-phenyl-8-sulfanylidene-3,7-dihydropurine-2,6-dione (PubChem CID 3743575) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 9-phenyl-8-sulfanylidene-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name9-phenyl-8-sulfanylidene-3,7-dihydropurine-2,6-dione
PubChem CID3743575
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name9-phenyl-8-sulfanylidene-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(=S)n(-c3ccccc3)c2[nH]1
InChIInChI=1S/C11H8N4O2S/c16-9-7-8(13-10(17)14-9)15(11(18)12-7)6-4-2-1-3-5-6/h1-5H,(H,12,18)(H2,13,14,16,17)
InChIKeyIFKGLNGMNJBJSN-UHFFFAOYSA-N
XLogP1.06
TPSA86.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-8-sulfanylidene-3,7-dihydropurine-2,6-dione?
The IUPAC name of 9-phenyl-8-sulfanylidene-3,7-dihydropurine-2,6-dione (CID 3743575) is 9-phenyl-8-sulfanylidene-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 9-phenyl-8-sulfanylidene-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 9-phenyl-8-sulfanylidene-3,7-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2[nH]c(=S)n(-c3ccccc3)c2[nH]1.
What is the InChIKey of 9-phenyl-8-sulfanylidene-3,7-dihydropurine-2,6-dione?
The InChIKey is IFKGLNGMNJBJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c16-9-7-8(13-10(17)14-9)15(11(18)12-7)6-4-2-1-3-5-6/h1-5H,(H,12,18)(H2,13,14,16,17).
What are the key properties of 9-phenyl-8-sulfanylidene-3,7-dihydropurine-2,6-dione?
9-phenyl-8-sulfanylidene-3,7-dihydropurine-2,6-dione has a molecular weight of 260.28 g/mol, XLogP of 1.06, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-8-sulfanylidene-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 3743575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).