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

C11H8N2O3S — CID 805156

IUPAC5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=C/C=C/c1ccco1
InChIInChI=1S/C11H8N2O3S/c14-9-8(10(15)13-11(17)12-9)5-1-3-7-4-2-6-16-7/h1-6H,(H2,12,13,14,15,17)/b3-1+
InChIKeyFZPZMDRQJKKBQQ-HNQUOIGGSA-N
MW248.26 g/mol
LogP0.75
Rot. Bonds2

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

5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 805156) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID805156
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=C/C=C/c1ccco1
InChIInChI=1S/C11H8N2O3S/c14-9-8(10(15)13-11(17)12-9)5-1-3-7-4-2-6-16-7/h1-6H,(H2,12,13,14,15,17)/b3-1+
InChIKeyFZPZMDRQJKKBQQ-HNQUOIGGSA-N
XLogP0.75
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.75
H-Bond Donors ≤ 52
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
1,3-diethyl-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 901745
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
N-Carbamoyl-3-(furan-2-yl)prop-2-enamide
CID 44522951
(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
(Z)-3-Furan-2-yl-2-thiocarbamoyl-acrylamide
CID 946135
(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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 805156) is 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=C/C=C/c1ccco1.
What is the InChIKey of 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FZPZMDRQJKKBQQ-HNQUOIGGSA-N. The full InChI is InChI=1S/C11H8N2O3S/c14-9-8(10(15)13-11(17)12-9)5-1-3-7-4-2-6-16-7/h1-6H,(H2,12,13,14,15,17)/b3-1+.
What are the key properties of 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 248.26 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 805156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).