8-phenyl-6-sulfanylidene-3,7-dihydropurin-2-one

C11H8N4OS — CID 154295672

IUPAC8-phenyl-6-sulfanylidene-3,7-dihydropurin-2-one
SMILESO=c1[nH]c(=S)c2[nH]c(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C11H8N4OS/c16-11-14-9-7(10(17)15-11)12-8(13-9)6-4-2-1-3-5-6/h1-5H,(H3,12,13,14,15,16,17)
InChIKeyMPULAPYKBIMTAX-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.98
Rot. Bonds1

About 8-phenyl-6-sulfanylidene-3,7-dihydropurin-2-one

8-phenyl-6-sulfanylidene-3,7-dihydropurin-2-one (PubChem CID 154295672) has the molecular formula C11H8N4OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 8-phenyl-6-sulfanylidene-3,7-dihydropurin-2-one.

Molecular Properties

Compound Name8-phenyl-6-sulfanylidene-3,7-dihydropurin-2-one
PubChem CID154295672
Molecular FormulaC11H8N4OS
Molecular Weight244.28 g/mol
Exact Mass244.04
IUPAC Name8-phenyl-6-sulfanylidene-3,7-dihydropurin-2-one
SMILESO=c1[nH]c(=S)c2[nH]c(-c3ccccc3)nc2[nH]1
InChIInChI=1S/C11H8N4OS/c16-11-14-9-7(10(17)15-11)12-8(13-9)6-4-2-1-3-5-6/h1-5H,(H3,12,13,14,15,16,17)
InChIKeyMPULAPYKBIMTAX-UHFFFAOYSA-N
XLogP1.98
TPSA77.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 8-phenyl-6-sulfanylidene-3,7-dihydropurin-2-one?
The IUPAC name of 8-phenyl-6-sulfanylidene-3,7-dihydropurin-2-one (CID 154295672) is 8-phenyl-6-sulfanylidene-3,7-dihydropurin-2-one.
What is the SMILES notation for 8-phenyl-6-sulfanylidene-3,7-dihydropurin-2-one?
The canonical SMILES for 8-phenyl-6-sulfanylidene-3,7-dihydropurin-2-one is O=c1[nH]c(=S)c2[nH]c(-c3ccccc3)nc2[nH]1.
What is the InChIKey of 8-phenyl-6-sulfanylidene-3,7-dihydropurin-2-one?
The InChIKey is MPULAPYKBIMTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4OS/c16-11-14-9-7(10(17)15-11)12-8(13-9)6-4-2-1-3-5-6/h1-5H,(H3,12,13,14,15,16,17).
What are the key properties of 8-phenyl-6-sulfanylidene-3,7-dihydropurin-2-one?
8-phenyl-6-sulfanylidene-3,7-dihydropurin-2-one has a molecular weight of 244.28 g/mol, XLogP of 1.98, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-6-sulfanylidene-3,7-dihydropurin-2-one is sourced from PubChem (CID 154295672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).