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

C16H14N4O2S — CID 91083750

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

5-[(2-methylindazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91083750) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 5-[(2-methylindazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(2-methylindazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91083750
• Molecular Formula: C16H14N4O2S
• Molecular Weight: 326.38 g/mol
• Exact Mass: 326.08
• IUPAC Name: 5-[(2-methylindazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: C=CCN1C(=O)C(=Cc2c3ccccc3nn2C)C(=O)NC1=S
• InChI: InChI=1S/C16H14N4O2S/c1-3-8-20-15(22)11(14(21)17-16(20)23)9-13-10-6-4-5-7-12(10)18-19(13)2/h3-7,9H,1,8H2,2H3,(H,17,21,23)
• InChIKey: QWYGFFKZMAJTLO-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.38
LogP ≤ 5	1.39
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-[(2-methylindazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(2-methylindazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91083750) is 5-[(2-methylindazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[(2-methylindazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2c3ccccc3nn2C)C(=O)NC1=S.

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

The InChIKey is QWYGFFKZMAJTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-3-8-20-15(22)11(14(21)17-16(20)23)9-13-10-6-4-5-7-12(10)18-19(13)2/h3-7,9H,1,8H2,2H3,(H,17,21,23).

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

5-[(2-methylindazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 326.38 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-methylindazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91083750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).