3-phenyl-2-sulfanylidene-3a,7a-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione

C11H8N4O2S — CID 3001342

IUPAC3-phenyl-2-sulfanylidene-3a,7a-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione
SMILESO=C1N=NC(=O)C2C1NC(=S)N2c1ccccc1
InChIInChI=1S/C11H8N4O2S/c16-9-7-8(10(17)14-13-9)15(11(18)12-7)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,18)
InChIKeyGZBQQOFNTKQJSG-UHFFFAOYSA-N
MW260.28 g/mol
LogP0.64
Rot. Bonds1

About 3-phenyl-2-sulfanylidene-3a,7a-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione

3-phenyl-2-sulfanylidene-3a,7a-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione (PubChem CID 3001342) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 3-phenyl-2-sulfanylidene-3a,7a-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione.

Molecular Properties

Compound Name3-phenyl-2-sulfanylidene-3a,7a-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione
PubChem CID3001342
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name3-phenyl-2-sulfanylidene-3a,7a-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione
SMILESO=C1N=NC(=O)C2C1NC(=S)N2c1ccccc1
InChIInChI=1S/C11H8N4O2S/c16-9-7-8(10(17)14-13-9)15(11(18)12-7)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,18)
InChIKeyGZBQQOFNTKQJSG-UHFFFAOYSA-N
XLogP0.64
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 50.64
H-Bond Donors ≤ 51
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 3-phenyl-2-sulfanylidene-3a,7a-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione?
The IUPAC name of 3-phenyl-2-sulfanylidene-3a,7a-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione (CID 3001342) is 3-phenyl-2-sulfanylidene-3a,7a-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione.
What is the SMILES notation for 3-phenyl-2-sulfanylidene-3a,7a-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione?
The canonical SMILES for 3-phenyl-2-sulfanylidene-3a,7a-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione is O=C1N=NC(=O)C2C1NC(=S)N2c1ccccc1.
What is the InChIKey of 3-phenyl-2-sulfanylidene-3a,7a-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione?
The InChIKey is GZBQQOFNTKQJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c16-9-7-8(10(17)14-13-9)15(11(18)12-7)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,18).
What are the key properties of 3-phenyl-2-sulfanylidene-3a,7a-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione?
3-phenyl-2-sulfanylidene-3a,7a-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione has a molecular weight of 260.28 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-sulfanylidene-3a,7a-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione is sourced from PubChem (CID 3001342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).