5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H21N3O3S — CID 71437328

IUPAC5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(C=C2C(=O)NC(=S)N(c3cccc(C)c3)C2=O)o1
InChIInChI=1S/C20H21N3O3S/c1-4-22(5-2)17-10-9-15(26-17)12-16-18(24)21-20(27)23(19(16)25)14-8-6-7-13(3)11-14/h6-12H,4-5H2,1-3H3,(H,21,24,27)
InChIKeySIYQYJCADBCMMG-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.27
Rot. Bonds5

About 5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 71437328) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID71437328
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(C=C2C(=O)NC(=S)N(c3cccc(C)c3)C2=O)o1
InChIInChI=1S/C20H21N3O3S/c1-4-22(5-2)17-10-9-15(26-17)12-16-18(24)21-20(27)23(19(16)25)14-8-6-7-13(3)11-14/h6-12H,4-5H2,1-3H3,(H,21,24,27)
InChIKeySIYQYJCADBCMMG-UHFFFAOYSA-N
XLogP3.27
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 131852984
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1281228
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1368822
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126394497
(5E)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 126235726
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1004188
(5Z)-1-(4-chlorophenyl)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1367515
3-[5-[(5-methylfuran-2-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5039856
5-[(1-methylindol-3-yl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1410188
(5E)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1114690
(5Z)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21229839
1-(3-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 704827

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 71437328) is 5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)c1ccc(C=C2C(=O)NC(=S)N(c3cccc(C)c3)C2=O)o1.
What is the InChIKey of 5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SIYQYJCADBCMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-4-22(5-2)17-10-9-15(26-17)12-16-18(24)21-20(27)23(19(16)25)14-8-6-7-13(3)11-14/h6-12H,4-5H2,1-3H3,(H,21,24,27).
What are the key properties of 5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 383.47 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 71437328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).