5-(3-oxo-1H-isoindol-2-yl)-6-sulfanylidene-1,3-diazinane-2,4-dione

C12H9N3O3S — CID 134488767

IUPAC5-(3-oxo-1H-isoindol-2-yl)-6-sulfanylidene-1,3-diazinane-2,4-dione
SMILESO=C1NC(=O)C(N2Cc3ccccc3C2=O)C(=S)N1
InChIInChI=1S/C12H9N3O3S/c16-9-8(10(19)14-12(18)13-9)15-5-6-3-1-2-4-7(6)11(15)17/h1-4,8H,5H2,(H2,13,14,16,18,19)
InChIKeyZQPWSOKFPVXSEV-UHFFFAOYSA-N
MW275.29 g/mol
LogP0.18
Rot. Bonds1

About 5-(3-oxo-1H-isoindol-2-yl)-6-sulfanylidene-1,3-diazinane-2,4-dione

5-(3-oxo-1H-isoindol-2-yl)-6-sulfanylidene-1,3-diazinane-2,4-dione (PubChem CID 134488767) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 5-(3-oxo-1H-isoindol-2-yl)-6-sulfanylidene-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-(3-oxo-1H-isoindol-2-yl)-6-sulfanylidene-1,3-diazinane-2,4-dione
PubChem CID134488767
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name5-(3-oxo-1H-isoindol-2-yl)-6-sulfanylidene-1,3-diazinane-2,4-dione
SMILESO=C1NC(=O)C(N2Cc3ccccc3C2=O)C(=S)N1
InChIInChI=1S/C12H9N3O3S/c16-9-8(10(19)14-12(18)13-9)15-5-6-3-1-2-4-7(6)11(15)17/h1-4,8H,5H2,(H2,13,14,16,18,19)
InChIKeyZQPWSOKFPVXSEV-UHFFFAOYSA-N
XLogP0.18
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 50.18
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 5-(3-oxo-1H-isoindol-2-yl)-6-sulfanylidene-1,3-diazinane-2,4-dione?
The IUPAC name of 5-(3-oxo-1H-isoindol-2-yl)-6-sulfanylidene-1,3-diazinane-2,4-dione (CID 134488767) is 5-(3-oxo-1H-isoindol-2-yl)-6-sulfanylidene-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-(3-oxo-1H-isoindol-2-yl)-6-sulfanylidene-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-(3-oxo-1H-isoindol-2-yl)-6-sulfanylidene-1,3-diazinane-2,4-dione is O=C1NC(=O)C(N2Cc3ccccc3C2=O)C(=S)N1.
What is the InChIKey of 5-(3-oxo-1H-isoindol-2-yl)-6-sulfanylidene-1,3-diazinane-2,4-dione?
The InChIKey is ZQPWSOKFPVXSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c16-9-8(10(19)14-12(18)13-9)15-5-6-3-1-2-4-7(6)11(15)17/h1-4,8H,5H2,(H2,13,14,16,18,19).
What are the key properties of 5-(3-oxo-1H-isoindol-2-yl)-6-sulfanylidene-1,3-diazinane-2,4-dione?
5-(3-oxo-1H-isoindol-2-yl)-6-sulfanylidene-1,3-diazinane-2,4-dione has a molecular weight of 275.29 g/mol, XLogP of 0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-oxo-1H-isoindol-2-yl)-6-sulfanylidene-1,3-diazinane-2,4-dione is sourced from PubChem (CID 134488767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).