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

C15H11F3N2O3S — CID 91196108

IUPAC1-prop-2-enyl-2-sulfanylidene-5-[[3-(trifluoromethoxy)phenyl]methylidene]-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cccc(OC(F)(F)F)c2)C(=O)NC1=S
InChIInChI=1S/C15H11F3N2O3S/c1-2-6-20-13(22)11(12(21)19-14(20)24)8-9-4-3-5-10(7-9)23-15(16,17)18/h2-5,7-8H,1,6H2,(H,19,21,24)
InChIKeyFQTASFPYELTGDT-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.40
Rot. Bonds4

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

1-prop-2-enyl-2-sulfanylidene-5-[[3-(trifluoromethoxy)phenyl]methylidene]-1,3-diazinane-4,6-dione (PubChem CID 91196108) has the molecular formula C15H11F3N2O3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 1-prop-2-enyl-2-sulfanylidene-5-[[3-(trifluoromethoxy)phenyl]methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-prop-2-enyl-2-sulfanylidene-5-[[3-(trifluoromethoxy)phenyl]methylidene]-1,3-diazinane-4,6-dione
PubChem CID91196108
Molecular FormulaC15H11F3N2O3S
Molecular Weight356.33 g/mol
Exact Mass356.04
IUPAC Name1-prop-2-enyl-2-sulfanylidene-5-[[3-(trifluoromethoxy)phenyl]methylidene]-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cccc(OC(F)(F)F)c2)C(=O)NC1=S
InChIInChI=1S/C15H11F3N2O3S/c1-2-6-20-13(22)11(12(21)19-14(20)24)8-9-4-3-5-10(7-9)23-15(16,17)18/h2-5,7-8H,1,6H2,(H,19,21,24)
InChIKeyFQTASFPYELTGDT-UHFFFAOYSA-N
XLogP2.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-prop-2-enyl-2-sulfanylidene-5-[[3-(trifluoromethoxy)phenyl]methylidene]-1,3-diazinane-4,6-dione?
The IUPAC name of 1-prop-2-enyl-2-sulfanylidene-5-[[3-(trifluoromethoxy)phenyl]methylidene]-1,3-diazinane-4,6-dione (CID 91196108) is 1-prop-2-enyl-2-sulfanylidene-5-[[3-(trifluoromethoxy)phenyl]methylidene]-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-prop-2-enyl-2-sulfanylidene-5-[[3-(trifluoromethoxy)phenyl]methylidene]-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-prop-2-enyl-2-sulfanylidene-5-[[3-(trifluoromethoxy)phenyl]methylidene]-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2cccc(OC(F)(F)F)c2)C(=O)NC1=S.
What is the InChIKey of 1-prop-2-enyl-2-sulfanylidene-5-[[3-(trifluoromethoxy)phenyl]methylidene]-1,3-diazinane-4,6-dione?
The InChIKey is FQTASFPYELTGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S/c1-2-6-20-13(22)11(12(21)19-14(20)24)8-9-4-3-5-10(7-9)23-15(16,17)18/h2-5,7-8H,1,6H2,(H,19,21,24).
What are the key properties of 1-prop-2-enyl-2-sulfanylidene-5-[[3-(trifluoromethoxy)phenyl]methylidene]-1,3-diazinane-4,6-dione?
1-prop-2-enyl-2-sulfanylidene-5-[[3-(trifluoromethoxy)phenyl]methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 356.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-2-sulfanylidene-5-[[3-(trifluoromethoxy)phenyl]methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91196108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).