5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H12N2O3S2 — CID 46254802

IUPAC5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(Sc2cccc3ccccc23)o1
InChIInChI=1S/C19H12N2O3S2/c22-17-14(18(23)21-19(25)20-17)10-12-8-9-16(24-12)26-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,(H2,20,21,22,23,25)
InChIKeyHDDWZTJOKDXGBR-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.50
Rot. Bonds3

About 5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 46254802) has the molecular formula C19H12N2O3S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID46254802
Molecular FormulaC19H12N2O3S2
Molecular Weight380.45 g/mol
Exact Mass380.03
IUPAC Name5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(Sc2cccc3ccccc23)o1
InChIInChI=1S/C19H12N2O3S2/c22-17-14(18(23)21-19(25)20-17)10-12-8-9-16(24-12)26-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,(H2,20,21,22,23,25)
InChIKeyHDDWZTJOKDXGBR-UHFFFAOYSA-N
XLogP3.50
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
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-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 46254802) is 5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(Sc2cccc3ccccc23)o1.
What is the InChIKey of 5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HDDWZTJOKDXGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O3S2/c22-17-14(18(23)21-19(25)20-17)10-12-8-9-16(24-12)26-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,(H2,20,21,22,23,25).
What are the key properties of 5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 380.45 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 46254802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).