5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H23N3O2S — CID 50858416

About 5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 50858416) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 50858416
• Molecular Formula: C19H23N3O2S
• Molecular Weight: 357.48 g/mol
• Exact Mass: 357.15
• IUPAC Name: 5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1cc2c(cc1C=C1C(=O)NC(=S)NC1=O)C(C)CC(C)(C)N2C
• InChI: InChI=1S/C19H23N3O2S/c1-10-6-15-13(11(2)9-19(3,4)22(15)5)7-12(10)8-14-16(23)20-18(25)21-17(14)24/h6-8,11H,9H2,1-5H3,(H2,20,21,23,24,25)
• InChIKey: ZZJZEPGLFWQDHU-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.48
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 50858416) is 5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cc2c(cc1C=C1C(=O)NC(=S)NC1=O)C(C)CC(C)(C)N2C.

What is the InChIKey of 5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is ZZJZEPGLFWQDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-10-6-15-13(11(2)9-19(3,4)22(15)5)7-12(10)8-14-16(23)20-18(25)21-17(14)24/h6-8,11H,9H2,1-5H3,(H2,20,21,23,24,25).

What are the key properties of 5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 357.48 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 50858416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).