5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

C9H6N2O3S — CID 676561

IUPAC5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccco1
InChIInChI=1S/C9H6N2O3S/c12-7-6(4-5-2-1-3-14-5)8(13)11-9(15)10-7/h1-4H,(H2,10,11,12,13,15)
InChIKeyVQRARDATQWRHGF-UHFFFAOYSA-N
MW222.22 g/mol
LogP0.19
Rot. Bonds1

About 5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 676561) has the molecular formula C9H6N2O3S and a molecular weight of 222.22 g/mol. Its IUPAC name is 5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID676561
Molecular FormulaC9H6N2O3S
Molecular Weight222.22 g/mol
Exact Mass222.01
IUPAC Name5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccco1
InChIInChI=1S/C9H6N2O3S/c12-7-6(4-5-2-1-3-14-5)8(13)11-9(15)10-7/h1-4H,(H2,10,11,12,13,15)
InChIKeyVQRARDATQWRHGF-UHFFFAOYSA-N
XLogP0.19
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 50.19
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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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 676561) is 5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccco1.
What is the InChIKey of 5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VQRARDATQWRHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3S/c12-7-6(4-5-2-1-3-14-5)8(13)11-9(15)10-7/h1-4H,(H2,10,11,12,13,15).
What are the key properties of 5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 222.22 g/mol, XLogP of 0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 676561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).