5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H15FN2O2S — CID 140667985

IUPAC5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=C/C=C/C1CCCCC1F
InChIInChI=1S/C13H15FN2O2S/c14-10-7-2-1-4-8(10)5-3-6-9-11(17)15-13(19)16-12(9)18/h3,5-6,8,10H,1-2,4,7H2,(H2,15,16,17,18,19)/b5-3+
InChIKeyHBGSLNKKARWLMM-HWKANZROSA-N
MW282.34 g/mol
LogP1.53
Rot. Bonds2

About 5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 140667985) has the molecular formula C13H15FN2O2S and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID140667985
Molecular FormulaC13H15FN2O2S
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=C/C=C/C1CCCCC1F
InChIInChI=1S/C13H15FN2O2S/c14-10-7-2-1-4-8(10)5-3-6-9-11(17)15-13(19)16-12(9)18/h3,5-6,8,10H,1-2,4,7H2,(H2,15,16,17,18,19)/b5-3+
InChIKeyHBGSLNKKARWLMM-HWKANZROSA-N
XLogP1.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.53
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-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 140667985) is 5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=C/C=C/C1CCCCC1F.
What is the InChIKey of 5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HBGSLNKKARWLMM-HWKANZROSA-N. The full InChI is InChI=1S/C13H15FN2O2S/c14-10-7-2-1-4-8(10)5-3-6-9-11(17)15-13(19)16-12(9)18/h3,5-6,8,10H,1-2,4,7H2,(H2,15,16,17,18,19)/b5-3+.
What are the key properties of 5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 282.34 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 140667985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).