9-phenyl-6,8-bis(sulfanylidene)-3,7-dihydropurin-2-one

C11H8N4OS2 — CID 3830630

IUPAC9-phenyl-6,8-bis(sulfanylidene)-3,7-dihydropurin-2-one
SMILESO=c1[nH]c(=S)c2[nH]c(=S)n(-c3ccccc3)c2[nH]1
InChIInChI=1S/C11H8N4OS2/c16-10-13-8-7(9(17)14-10)12-11(18)15(8)6-4-2-1-3-5-6/h1-5H,(H,12,18)(H2,13,14,16,17)
InChIKeyAGSYBUUGFHZGBE-UHFFFAOYSA-N
MW276.35 g/mol
LogP2.43
Rot. Bonds1

About 9-phenyl-6,8-bis(sulfanylidene)-3,7-dihydropurin-2-one

9-phenyl-6,8-bis(sulfanylidene)-3,7-dihydropurin-2-one (PubChem CID 3830630) has the molecular formula C11H8N4OS2 and a molecular weight of 276.35 g/mol. Its IUPAC name is 9-phenyl-6,8-bis(sulfanylidene)-3,7-dihydropurin-2-one.

Molecular Properties

Compound Name9-phenyl-6,8-bis(sulfanylidene)-3,7-dihydropurin-2-one
PubChem CID3830630
Molecular FormulaC11H8N4OS2
Molecular Weight276.35 g/mol
Exact Mass276.01
IUPAC Name9-phenyl-6,8-bis(sulfanylidene)-3,7-dihydropurin-2-one
SMILESO=c1[nH]c(=S)c2[nH]c(=S)n(-c3ccccc3)c2[nH]1
InChIInChI=1S/C11H8N4OS2/c16-10-13-8-7(9(17)14-10)12-11(18)15(8)6-4-2-1-3-5-6/h1-5H,(H,12,18)(H2,13,14,16,17)
InChIKeyAGSYBUUGFHZGBE-UHFFFAOYSA-N
XLogP2.43
TPSA69.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 52.43
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-6,8-bis(sulfanylidene)-3,7-dihydropurin-2-one?
The IUPAC name of 9-phenyl-6,8-bis(sulfanylidene)-3,7-dihydropurin-2-one (CID 3830630) is 9-phenyl-6,8-bis(sulfanylidene)-3,7-dihydropurin-2-one.
What is the SMILES notation for 9-phenyl-6,8-bis(sulfanylidene)-3,7-dihydropurin-2-one?
The canonical SMILES for 9-phenyl-6,8-bis(sulfanylidene)-3,7-dihydropurin-2-one is O=c1[nH]c(=S)c2[nH]c(=S)n(-c3ccccc3)c2[nH]1.
What is the InChIKey of 9-phenyl-6,8-bis(sulfanylidene)-3,7-dihydropurin-2-one?
The InChIKey is AGSYBUUGFHZGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4OS2/c16-10-13-8-7(9(17)14-10)12-11(18)15(8)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-6,8-bis(sulfanylidene)-3,7-dihydropurin-2-one?
9-phenyl-6,8-bis(sulfanylidene)-3,7-dihydropurin-2-one has a molecular weight of 276.35 g/mol, XLogP of 2.43, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-6,8-bis(sulfanylidene)-3,7-dihydropurin-2-one is sourced from PubChem (CID 3830630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).