1,3-diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H21N3O4S — CID 987600

IUPAC1,3-diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccc(N3CCOCC3)o2)C(=O)N(CC)C1=S
InChIInChI=1S/C17H21N3O4S/c1-3-19-15(21)13(16(22)20(4-2)17(19)25)11-12-5-6-14(24-12)18-7-9-23-10-8-18/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyINQWERVTCSNMJM-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.50
Rot. Bonds4

About 1,3-diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 987600) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1,3-diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID987600
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name1,3-diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccc(N3CCOCC3)o2)C(=O)N(CC)C1=S
InChIInChI=1S/C17H21N3O4S/c1-3-19-15(21)13(16(22)20(4-2)17(19)25)11-12-5-6-14(24-12)18-7-9-23-10-8-18/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyINQWERVTCSNMJM-UHFFFAOYSA-N
XLogP1.50
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[5-(Diethylamino)-2-furanyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 712366
(E)-2-(Morpholine-4-carbonyl)-3-(5-morpholin-4-yl-furan-2-yl)-acrylonitrile
CID 839237
(5E)-5-{[5-(diethylamino)furan-2-yl]methylidene}-1-methyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 900249
(5Z)-1-methyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5421118
(E)-5-((5-morpholinofuran-2-yl)methylene)-3-propylthiazolidine-2,4-dione
CID 5775469
5-[(5-Morpholin-4-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2273904
1,3-dimethyl-5-{[5-(1-piperidinyl)-2-furyl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 880443
1-allyl-5-{[5-(4-morpholinyl)-2-furyl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1634413
5-{[5-(1-azepanyl)-2-furyl]methylene}-1-methyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1740011
1-(4-ethoxyphenyl)-5-{[5-(1-piperidinyl)-2-furyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1894762
(Z)-5-((5-morpholinofuran-2-yl)methylene)-1-(o-tolyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1924960
(5Z)-5-[(5-morpholin-4-yl-2-furyl)methylene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 6511153

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 987600) is 1,3-diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2ccc(N3CCOCC3)o2)C(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is INQWERVTCSNMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-3-19-15(21)13(16(22)20(4-2)17(19)25)11-12-5-6-14(24-12)18-7-9-23-10-8-18/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 1,3-diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 363.44 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 987600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).