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

C17H22F2N2O2S — CID 140667981

IUPAC5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C/C2C(F)CCCC2F)C(=O)N(CC)C1=S
InChIInChI=1S/C17H22F2N2O2S/c1-3-20-15(22)12(16(23)21(4-2)17(20)24)8-5-7-11-13(18)9-6-10-14(11)19/h5,7-8,11,13-14H,3-4,6,9-10H2,1-2H3/b7-5+
InChIKeyJJHQEKXQCJUHIG-FNORWQNLSA-N
MW356.44 g/mol
LogP2.94
Rot. Bonds4

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

5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 140667981) has the molecular formula C17H22F2N2O2S and a molecular weight of 356.44 g/mol. Its IUPAC name is 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID140667981
Molecular FormulaC17H22F2N2O2S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C/C2C(F)CCCC2F)C(=O)N(CC)C1=S
InChIInChI=1S/C17H22F2N2O2S/c1-3-20-15(22)12(16(23)21(4-2)17(20)24)8-5-7-11-13(18)9-6-10-14(11)19/h5,7-8,11,13-14H,3-4,6,9-10H2,1-2H3/b7-5+
InChIKeyJJHQEKXQCJUHIG-FNORWQNLSA-N
XLogP2.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.94
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
1,3-diethyl-5-[(E)-3-(4-fluorocyclohexyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140667936
(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
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 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 140667981) is 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=C/C=C/C2C(F)CCCC2F)C(=O)N(CC)C1=S.
What is the InChIKey of 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JJHQEKXQCJUHIG-FNORWQNLSA-N. The full InChI is InChI=1S/C17H22F2N2O2S/c1-3-20-15(22)12(16(23)21(4-2)17(20)24)8-5-7-11-13(18)9-6-10-14(11)19/h5,7-8,11,13-14H,3-4,6,9-10H2,1-2H3/b7-5+.
What are the key properties of 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 356.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(2,6-difluorocyclohexyl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 140667981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).