5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C11H7FN2O2S — CID 676832

IUPAC5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(F)cc1
InChIInChI=1S/C11H7FN2O2S/c12-7-3-1-6(2-4-7)5-8-9(15)13-11(17)14-10(8)16/h1-5H,(H2,13,14,15,16,17)
InChIKeyJHIXUZZXOFGDGE-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.74
Rot. Bonds1

About 5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 676832) has the molecular formula C11H7FN2O2S and a molecular weight of 250.25 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID676832
Molecular FormulaC11H7FN2O2S
Molecular Weight250.25 g/mol
Exact Mass250.02
IUPAC Name5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(F)cc1
InChIInChI=1S/C11H7FN2O2S/c12-7-3-1-6(2-4-7)5-8-9(15)13-11(17)14-10(8)16/h1-5H,(H2,13,14,15,16,17)
InChIKeyJHIXUZZXOFGDGE-UHFFFAOYSA-N
XLogP0.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.74
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-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 676832) is 5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(F)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JHIXUZZXOFGDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O2S/c12-7-3-1-6(2-4-7)5-8-9(15)13-11(17)14-10(8)16/h1-5H,(H2,13,14,15,16,17).
What are the key properties of 5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 250.25 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 676832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).