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

C13H12N2O4S — CID 727451

IUPAC5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OC
InChIInChI=1S/C13H12N2O4S/c1-18-9-4-3-7(6-10(9)19-2)5-8-11(16)14-13(20)15-12(8)17/h3-6H,1-2H3,(H2,14,15,16,17,20)
InChIKeyRHNGPWBWGMSBFJ-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.62
Rot. Bonds3

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

5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 727451) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID727451
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OC
InChIInChI=1S/C13H12N2O4S/c1-18-9-4-3-7(6-10(9)19-2)5-8-11(16)14-13(20)15-12(8)17/h3-6H,1-2H3,(H2,14,15,16,17,20)
InChIKeyRHNGPWBWGMSBFJ-UHFFFAOYSA-N
XLogP0.62
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.62
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-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 727451) is 5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RHNGPWBWGMSBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-18-9-4-3-7(6-10(9)19-2)5-8-11(16)14-13(20)15-12(8)17/h3-6H,1-2H3,(H2,14,15,16,17,20).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 292.32 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 727451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).