5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H10F4N2O2S — CID 91462149

IUPAC5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2c(F)cccc2C(F)(F)F)C(=O)NC1=S
InChIInChI=1S/C15H10F4N2O2S/c1-2-6-21-13(23)9(12(22)20-14(21)24)7-8-10(15(17,18)19)4-3-5-11(8)16/h2-5,7H,1,6H2,(H,20,22,24)
InChIKeyZJRULFHETAZJOH-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.66
Rot. Bonds3

About 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91462149) has the molecular formula C15H10F4N2O2S and a molecular weight of 358.32 g/mol. Its IUPAC name is 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91462149
Molecular FormulaC15H10F4N2O2S
Molecular Weight358.32 g/mol
Exact Mass358.04
IUPAC Name5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2c(F)cccc2C(F)(F)F)C(=O)NC1=S
InChIInChI=1S/C15H10F4N2O2S/c1-2-6-21-13(23)9(12(22)20-14(21)24)7-8-10(15(17,18)19)4-3-5-11(8)16/h2-5,7H,1,6H2,(H,20,22,24)
InChIKeyZJRULFHETAZJOH-UHFFFAOYSA-N
XLogP2.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91462149) is 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2c(F)cccc2C(F)(F)F)C(=O)NC1=S.
What is the InChIKey of 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZJRULFHETAZJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N2O2S/c1-2-6-21-13(23)9(12(22)20-14(21)24)7-8-10(15(17,18)19)4-3-5-11(8)16/h2-5,7H,1,6H2,(H,20,22,24).
What are the key properties of 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 358.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91462149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).