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

C15H19N3O3S — CID 712366

IUPAC5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)o1
InChIInChI=1S/C15H19N3O3S/c1-5-18(6-2)12-8-7-10(21-12)9-11-13(19)16(3)15(22)17(4)14(11)20/h7-9H,5-6H2,1-4H3
InChIKeyPRJQIMOPFUKMQG-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.72
Rot. Bonds4

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

5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 712366) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID712366
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)o1
InChIInChI=1S/C15H19N3O3S/c1-5-18(6-2)12-8-7-10(21-12)9-11-13(19)16(3)15(22)17(4)14(11)20/h7-9H,5-6H2,1-4H3
InChIKeyPRJQIMOPFUKMQG-UHFFFAOYSA-N
XLogP1.72
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.72
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 712366) is 5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)o1.
What is the InChIKey of 5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PRJQIMOPFUKMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-5-18(6-2)12-8-7-10(21-12)9-11-13(19)16(3)15(22)17(4)14(11)20/h7-9H,5-6H2,1-4H3.
What are the key properties of 5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 321.40 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 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-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 712366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).