9-ethyl-8-sulfanylidene-1,7-dihydropurin-6-one

C7H8N4OS — CID 135851161

IUPAC9-ethyl-8-sulfanylidene-1,7-dihydropurin-6-one
SMILESCCn1c(=S)[nH]c2c(=O)[nH]cnc21
InChIInChI=1S/C7H8N4OS/c1-2-11-5-4(10-7(11)13)6(12)9-3-8-5/h3H,2H2,1H3,(H,10,13)(H,8,9,12)
InChIKeyQRYRYCNAVUBRCN-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.80
Rot. Bonds1

About 9-ethyl-8-sulfanylidene-1,7-dihydropurin-6-one

9-ethyl-8-sulfanylidene-1,7-dihydropurin-6-one (PubChem CID 135851161) has the molecular formula C7H8N4OS and a molecular weight of 196.23 g/mol. Its IUPAC name is 9-ethyl-8-sulfanylidene-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name9-ethyl-8-sulfanylidene-1,7-dihydropurin-6-one
PubChem CID135851161
Molecular FormulaC7H8N4OS
Molecular Weight196.23 g/mol
Exact Mass196.04
IUPAC Name9-ethyl-8-sulfanylidene-1,7-dihydropurin-6-one
SMILESCCn1c(=S)[nH]c2c(=O)[nH]cnc21
InChIInChI=1S/C7H8N4OS/c1-2-11-5-4(10-7(11)13)6(12)9-3-8-5/h3H,2H2,1H3,(H,10,13)(H,8,9,12)
InChIKeyQRYRYCNAVUBRCN-UHFFFAOYSA-N
XLogP0.80
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.80
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-ethyl-8-sulfanylidene-1,7-dihydropurin-6-one?
The IUPAC name of 9-ethyl-8-sulfanylidene-1,7-dihydropurin-6-one (CID 135851161) is 9-ethyl-8-sulfanylidene-1,7-dihydropurin-6-one.
What is the SMILES notation for 9-ethyl-8-sulfanylidene-1,7-dihydropurin-6-one?
The canonical SMILES for 9-ethyl-8-sulfanylidene-1,7-dihydropurin-6-one is CCn1c(=S)[nH]c2c(=O)[nH]cnc21.
What is the InChIKey of 9-ethyl-8-sulfanylidene-1,7-dihydropurin-6-one?
The InChIKey is QRYRYCNAVUBRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS/c1-2-11-5-4(10-7(11)13)6(12)9-3-8-5/h3H,2H2,1H3,(H,10,13)(H,8,9,12).
What are the key properties of 9-ethyl-8-sulfanylidene-1,7-dihydropurin-6-one?
9-ethyl-8-sulfanylidene-1,7-dihydropurin-6-one has a molecular weight of 196.23 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-8-sulfanylidene-1,7-dihydropurin-6-one is sourced from PubChem (CID 135851161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).