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

C18H20N2O2S — CID 78092278

IUPAC1,3-diethyl-5-[3-(2-methylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=CC=Cc2ccccc2C)C(=O)N(CC)C1=S
InChIInChI=1S/C18H20N2O2S/c1-4-19-16(21)15(17(22)20(5-2)18(19)23)12-8-11-14-10-7-6-9-13(14)3/h6-12H,4-5H2,1-3H3
InChIKeyUKVGAFOEYJVCPC-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.93
Rot. Bonds4

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

1,3-diethyl-5-[3-(2-methylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 78092278) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1,3-diethyl-5-[3-(2-methylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-[3-(2-methylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID78092278
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1,3-diethyl-5-[3-(2-methylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=CC=Cc2ccccc2C)C(=O)N(CC)C1=S
InChIInChI=1S/C18H20N2O2S/c1-4-19-16(21)15(17(22)20(5-2)18(19)23)12-8-11-14-10-7-6-9-13(14)3/h6-12H,4-5H2,1-3H3
InChIKeyUKVGAFOEYJVCPC-UHFFFAOYSA-N
XLogP2.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.93
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-5-prop-2-enylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 15799910
(5E)-1-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180156
5-[3-[2-(dimethylamino)phenyl]prop-2-enylidene]-1-ethyl-1,3-diazinane-2,4,6-trione
CID 78092070
(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252231
(3E)-1-ethyl-3-[(E)-3-phenylprop-2-enylidene]piperidine-2,4,6-trione
CID 158880199
5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 102246440
1-methyl-2-[6-(2-methylphenyl)hexa-1,3,5-trienyl]benzene
CID 2729839
5-[(E)-3-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridin-1-ium
CID 159211085
1,3-diethyl-5-[2-(6-methylpyrido[1,2-f]phenanthridin-8-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 151947056
3-ethyl-5-[(2-methylphenyl)methylidene]imidazolidine-2,4-dione
CID 131856720
(5Z)-3-ethyl-5-[(2-methylphenyl)methylidene]imidazolidine-2,4-dione
CID 45095770
5-[(2E)-2-(10,10-dimethylpyrido[1,2-a]indol-6-ylidene)ethylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21483463

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[3-(2-methylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-[3-(2-methylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 78092278) is 1,3-diethyl-5-[3-(2-methylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-[3-(2-methylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-[3-(2-methylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=CC=Cc2ccccc2C)C(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-[3-(2-methylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UKVGAFOEYJVCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-4-19-16(21)15(17(22)20(5-2)18(19)23)12-8-11-14-10-7-6-9-13(14)3/h6-12H,4-5H2,1-3H3.
What are the key properties of 1,3-diethyl-5-[3-(2-methylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-[3-(2-methylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 328.44 g/mol, XLogP of 2.93, 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-[3-(2-methylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 78092278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).