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

C11H8N2O4S — CID 5331378

IUPAC5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H8N2O4S/c14-7-2-1-5(4-8(7)15)3-6-9(16)12-11(18)13-10(6)17/h1-4,14-15H,(H2,12,13,16,17,18)
InChIKeyDELWWBDBFMAAMG-UHFFFAOYSA-N
MW264.26 g/mol
LogP0.01
Rot. Bonds1

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

5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5331378) has the molecular formula C11H8N2O4S and a molecular weight of 264.26 g/mol. Its IUPAC name is 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5331378
Molecular FormulaC11H8N2O4S
Molecular Weight264.26 g/mol
Exact Mass264.02
IUPAC Name5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H8N2O4S/c14-7-2-1-5(4-8(7)15)3-6-9(16)12-11(18)13-10(6)17/h1-4,14-15H,(H2,12,13,16,17,18)
InChIKeyDELWWBDBFMAAMG-UHFFFAOYSA-N
XLogP0.01
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5331378) is 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(O)c(O)c1.
What is the InChIKey of 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DELWWBDBFMAAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4S/c14-7-2-1-5(4-8(7)15)3-6-9(16)12-11(18)13-10(6)17/h1-4,14-15H,(H2,12,13,16,17,18).
What are the key properties of 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 264.26 g/mol, XLogP of 0.01, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5331378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).