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

C11H8N2O3S — CID 867662

IUPAC5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cccc(O)c1
InChIInChI=1S/C11H8N2O3S/c14-7-3-1-2-6(4-7)5-8-9(15)12-11(17)13-10(8)16/h1-5,14H,(H2,12,13,15,16,17)
InChIKeyQRIIWMGAKUQMPQ-UHFFFAOYSA-N
MW248.26 g/mol
LogP0.31
Rot. Bonds1

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

5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 867662) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is 5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID867662
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cccc(O)c1
InChIInChI=1S/C11H8N2O3S/c14-7-3-1-2-6(4-7)5-8-9(15)12-11(17)13-10(8)16/h1-5,14H,(H2,12,13,15,16,17)
InChIKeyQRIIWMGAKUQMPQ-UHFFFAOYSA-N
XLogP0.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.31
H-Bond Donors ≤ 53
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-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 867662) is 5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cccc(O)c1.
What is the InChIKey of 5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QRIIWMGAKUQMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S/c14-7-3-1-2-6(4-7)5-8-9(15)12-11(17)13-10(8)16/h1-5,14H,(H2,12,13,15,16,17).
What are the key properties of 5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 248.26 g/mol, XLogP of 0.31, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 867662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).