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

C15H16N2O3S — CID 901745

IUPAC1,3-diethyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C/c2ccco2)C(=O)N(CC)C1=S
InChIInChI=1S/C15H16N2O3S/c1-3-16-13(18)12(14(19)17(4-2)15(16)21)9-5-7-11-8-6-10-20-11/h5-10H,3-4H2,1-2H3/b7-5+
InChIKeyZNPAAXBUUDAILM-FNORWQNLSA-N
MW304.37 g/mol
LogP2.21
Rot. Bonds4

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

1,3-diethyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 901745) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1,3-diethyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID901745
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name1,3-diethyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C/C=C/c2ccco2)C(=O)N(CC)C1=S
InChIInChI=1S/C15H16N2O3S/c1-3-16-13(18)12(14(19)17(4-2)15(16)21)9-5-7-11-8-6-10-20-11/h5-10H,3-4H2,1-2H3/b7-5+
InChIKeyZNPAAXBUUDAILM-FNORWQNLSA-N
XLogP2.21
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-Furfurylidene-2-thiobarbituric acid
CID 676561
(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1906043
5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 690389
5-[3-(2-furyl)-2-propenylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 805156
5-Furfurylidenebarbituric acid
CID 96927
(5E)-1-butyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1595371
1-butyl-5-(2-furylmethylene)-3-(2-phenylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1815367
(E)-3-(furan-2-yl)-N-(piperidine-1-carbothioyl)prop-2-enamide
CID 786693
5-((5-methylfuran-2-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 804688
(E/Z)-1-allyl-5-(3-(furan-2-yl)allylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1905032
5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71509636
1-ethyl-5-[3-(2-furyl)-2-propen-1-ylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1561312

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 901745) is 1,3-diethyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=C/C=C/c2ccco2)C(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZNPAAXBUUDAILM-FNORWQNLSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-3-16-13(18)12(14(19)17(4-2)15(16)21)9-5-7-11-8-6-10-20-11/h5-10H,3-4H2,1-2H3/b7-5+.
What are the key properties of 1,3-diethyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 304.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 901745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).