5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H12N4O2S — CID 91302383

About 5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91302383) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91302383
• Molecular Formula: C12H12N4O2S
• Molecular Weight: 276.32 g/mol
• Exact Mass: 276.07
• IUPAC Name: 5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: C=CCN1C(=O)C(=Cc2cnn(C)c2)C(=O)NC1=S
• InChI: InChI=1S/C12H12N4O2S/c1-3-4-16-11(18)9(10(17)14-12(16)19)5-8-6-13-15(2)7-8/h3,5-7H,1,4H2,2H3,(H,14,17,19)
• InChIKey: MZNYDGYITJDLBP-UHFFFAOYSA-N
• XLogP: 0.23
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	276.32
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91302383) is 5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2cnn(C)c2)C(=O)NC1=S.

What is the InChIKey of 5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is MZNYDGYITJDLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-3-4-16-11(18)9(10(17)14-12(16)19)5-8-6-13-15(2)7-8/h3,5-7H,1,4H2,2H3,(H,14,17,19).

What are the key properties of 5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 276.32 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91302383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).