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

C17H23FN2O2S — CID 140667936

IUPAC1,3-diethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C/C2CCC(F)CC2)C(=O)N(CC)C1=S
InChIInChI=1S/C17H23FN2O2S/c1-3-19-15(21)14(16(22)20(4-2)17(19)23)7-5-6-12-8-10-13(18)11-9-12/h5-7,12-13H,3-4,8-11H2,1-2H3/b6-5+
InChIKeyRGQOGUPDBWQTKV-AATRIKPKSA-N
MW338.45 g/mol
LogP2.99
Rot. Bonds4

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

1,3-diethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 140667936) has the molecular formula C17H23FN2O2S and a molecular weight of 338.45 g/mol. Its IUPAC name is 1,3-diethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID140667936
Molecular FormulaC17H23FN2O2S
Molecular Weight338.45 g/mol
Exact Mass338.15
IUPAC Name1,3-diethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C/C2CCC(F)CC2)C(=O)N(CC)C1=S
InChIInChI=1S/C17H23FN2O2S/c1-3-19-15(21)14(16(22)20(4-2)17(19)23)7-5-6-12-8-10-13(18)11-9-12/h5-7,12-13H,3-4,8-11H2,1-2H3/b6-5+
InChIKeyRGQOGUPDBWQTKV-AATRIKPKSA-N
XLogP2.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
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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Related Compounds

1,3-diethyl-2-thioxo-5-(3,5,5-trimethylcyclohex-2-en-1-ylidene)dihydropyrimidine-4,6(1H,5H)-dione
CID 21474949
5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 140667914
(5E)-1-ethyl-5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667920
5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 140667926
(5E)-1-ethyl-5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 140667934
(5E)-1-ethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667938
(5E)-1-ethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 140667942
5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 140667946
(5E)-1-ethyl-5-[(E)-3-(2-fluorocyclohexyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 140667969
5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667981
1,3-diethyl-5-[(E)-3-(3-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667995
(5Z)-5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3,6-trimethyl-1,3-diazinane-2,4-dione
CID 140872335

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 140667936) is 1,3-diethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=C/C=C/C2CCC(F)CC2)C(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RGQOGUPDBWQTKV-AATRIKPKSA-N. The full InChI is InChI=1S/C17H23FN2O2S/c1-3-19-15(21)14(16(22)20(4-2)17(19)23)7-5-6-12-8-10-13(18)11-9-12/h5-7,12-13H,3-4,8-11H2,1-2H3/b6-5+.
What are the key properties of 1,3-diethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 338.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 140667936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).