5-benzylidene-2-sulfanylidene-1,3-diazinane-4,6-dione

C11H8N2O2S — CID 708284

IUPAC5-benzylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccccc1
InChIInChI=1S/C11H8N2O2S/c14-9-8(10(15)13-11(16)12-9)6-7-4-2-1-3-5-7/h1-6H,(H2,12,13,14,15,16)
InChIKeyTXGVDOCEVWJSPR-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.60
Rot. Bonds1

About 5-benzylidene-2-sulfanylidene-1,3-diazinane-4,6-dione

5-benzylidene-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 708284) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is 5-benzylidene-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-benzylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID708284
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Name5-benzylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccccc1
InChIInChI=1S/C11H8N2O2S/c14-9-8(10(15)13-11(16)12-9)6-7-4-2-1-3-5-7/h1-6H,(H2,12,13,14,15,16)
InChIKeyTXGVDOCEVWJSPR-UHFFFAOYSA-N
XLogP0.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-benzylidene-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 708284) is 5-benzylidene-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-benzylidene-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-benzylidene-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccccc1.
What is the InChIKey of 5-benzylidene-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is TXGVDOCEVWJSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2S/c14-9-8(10(15)13-11(16)12-9)6-7-4-2-1-3-5-7/h1-6H,(H2,12,13,14,15,16).
What are the key properties of 5-benzylidene-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-benzylidene-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 232.26 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 708284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).