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

C12H10N2O2S — CID 879478

IUPAC5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccccc1C=C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H10N2O2S/c1-7-4-2-3-5-8(7)6-9-10(15)13-12(17)14-11(9)16/h2-6H,1H3,(H2,13,14,15,16,17)
InChIKeyYSWFKSUVVAQAKZ-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.91
Rot. Bonds1

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

5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 879478) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID879478
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccccc1C=C1C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H10N2O2S/c1-7-4-2-3-5-8(7)6-9-10(15)13-12(17)14-11(9)16/h2-6H,1H3,(H2,13,14,15,16,17)
InChIKeyYSWFKSUVVAQAKZ-UHFFFAOYSA-N
XLogP0.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 879478) is 5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccccc1C=C1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YSWFKSUVVAQAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c1-7-4-2-3-5-8(7)6-9-10(15)13-12(17)14-11(9)16/h2-6H,1H3,(H2,13,14,15,16,17).
What are the key properties of 5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 246.29 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 879478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).