9-phenyl-2-sulfanylidene-3H-purin-6-one

C11H8N4OS — CID 172838575

IUPAC9-phenyl-2-sulfanylidene-3H-purin-6-one
SMILESO=c1[nH]c(=S)[nH]c2c1ncn2-c1ccccc1
InChIInChI=1S/C11H8N4OS/c16-10-8-9(13-11(17)14-10)15(6-12-8)7-4-2-1-3-5-7/h1-6H,(H2,13,14,16,17)
InChIKeyWMGWJPACGXLUGA-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.77
Rot. Bonds1

About 9-phenyl-2-sulfanylidene-3H-purin-6-one

9-phenyl-2-sulfanylidene-3H-purin-6-one (PubChem CID 172838575) has the molecular formula C11H8N4OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 9-phenyl-2-sulfanylidene-3H-purin-6-one.

Molecular Properties

Compound Name9-phenyl-2-sulfanylidene-3H-purin-6-one
PubChem CID172838575
Molecular FormulaC11H8N4OS
Molecular Weight244.28 g/mol
Exact Mass244.04
IUPAC Name9-phenyl-2-sulfanylidene-3H-purin-6-one
SMILESO=c1[nH]c(=S)[nH]c2c1ncn2-c1ccccc1
InChIInChI=1S/C11H8N4OS/c16-10-8-9(13-11(17)14-10)15(6-12-8)7-4-2-1-3-5-7/h1-6H,(H2,13,14,16,17)
InChIKeyWMGWJPACGXLUGA-UHFFFAOYSA-N
XLogP1.77
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
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-2-sulfanylidene-3H-purin-6-one?
The IUPAC name of 9-phenyl-2-sulfanylidene-3H-purin-6-one (CID 172838575) is 9-phenyl-2-sulfanylidene-3H-purin-6-one.
What is the SMILES notation for 9-phenyl-2-sulfanylidene-3H-purin-6-one?
The canonical SMILES for 9-phenyl-2-sulfanylidene-3H-purin-6-one is O=c1[nH]c(=S)[nH]c2c1ncn2-c1ccccc1.
What is the InChIKey of 9-phenyl-2-sulfanylidene-3H-purin-6-one?
The InChIKey is WMGWJPACGXLUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4OS/c16-10-8-9(13-11(17)14-10)15(6-12-8)7-4-2-1-3-5-7/h1-6H,(H2,13,14,16,17).
What are the key properties of 9-phenyl-2-sulfanylidene-3H-purin-6-one?
9-phenyl-2-sulfanylidene-3H-purin-6-one has a molecular weight of 244.28 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-2-sulfanylidene-3H-purin-6-one is sourced from PubChem (CID 172838575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).