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

C15H19N3O3S — CID 126394497

IUPAC(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)/C(=C/c2ccc(N(CC)CC)o2)C(=O)NC1=S
InChIInChI=1S/C15H19N3O3S/c1-4-17(5-2)12-8-7-10(21-12)9-11-13(19)16-15(22)18(6-3)14(11)20/h7-9H,4-6H2,1-3H3,(H,16,19,22)/b11-9+
InChIKeyBDTWMLXHHCKCJN-PKNBQFBNSA-N
MW321.40 g/mol
LogP1.77
Rot. Bonds5

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

(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126394497) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126394497
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)/C(=C/c2ccc(N(CC)CC)o2)C(=O)NC1=S
InChIInChI=1S/C15H19N3O3S/c1-4-17(5-2)12-8-7-10(21-12)9-11-13(19)16-15(22)18(6-3)14(11)20/h7-9H,4-6H2,1-3H3,(H,16,19,22)/b11-9+
InChIKeyBDTWMLXHHCKCJN-PKNBQFBNSA-N
XLogP1.77
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.77
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

(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1281228
5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71437328
(5Z)-1-ethyl-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5425485
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1004188
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1368822
(5Z)-1-(4-chlorophenyl)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1367515
5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 131852984
1-ethyl-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6614738
(5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126395367
(5Z)-1-ethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6341435
5-[[4-(dimethylamino)phenyl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 890668
5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1360047

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126394497) is (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)/C(=C/c2ccc(N(CC)CC)o2)C(=O)NC1=S.
What is the InChIKey of (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BDTWMLXHHCKCJN-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-4-17(5-2)12-8-7-10(21-12)9-11-13(19)16-15(22)18(6-3)14(11)20/h7-9H,4-6H2,1-3H3,(H,16,19,22)/b11-9+.
What are the key properties of (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 321.40 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126394497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).