5-[[6-[3,4-dihydronaphthalen-2-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C39H33N3O2S — CID 88957100

About 5-[[6-[3,4-dihydronaphthalen-2-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[6-[3,4-dihydronaphthalen-2-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 88957100) has the molecular formula C39H33N3O2S and a molecular weight of 607.78 g/mol. Its IUPAC name is 5-[[6-[3,4-dihydronaphthalen-2-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[6-[3,4-dihydronaphthalen-2-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 88957100
• Molecular Formula: C39H33N3O2S
• Molecular Weight: 607.78 g/mol
• Exact Mass: 607.23
• IUPAC Name: 5-[[6-[3,4-dihydronaphthalen-2-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCN1C(=O)C(=Cc2ccc3cc(N(C4=Cc5ccccc5CC4)c4ccc5ccccc5c4)ccc3c2)C(=O)N(CC)C1=S
• InChI: InChI=1S/C39H33N3O2S/c1-3-40-37(43)36(38(44)41(4-2)39(40)45)22-26-13-14-32-25-35(20-17-31(32)21-26)42(33-18-15-27-9-5-7-11-29(27)23-33)34-19-16-28-10-6-8-12-30(28)24-34/h5-15,17-18,20-25H,3-4,16,19H2,1-2H3
• InChIKey: QJNMBSDZYBCPRB-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.78
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[3,4-dihydronaphthalen-2-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[6-[3,4-dihydronaphthalen-2-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 88957100) is 5-[[6-[3,4-dihydronaphthalen-2-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[6-[3,4-dihydronaphthalen-2-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[6-[3,4-dihydronaphthalen-2-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2ccc3cc(N(C4=Cc5ccccc5CC4)c4ccc5ccccc5c4)ccc3c2)C(=O)N(CC)C1=S.

What is the InChIKey of 5-[[6-[3,4-dihydronaphthalen-2-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is QJNMBSDZYBCPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N3O2S/c1-3-40-37(43)36(38(44)41(4-2)39(40)45)22-26-13-14-32-25-35(20-17-31(32)21-26)42(33-18-15-27-9-5-7-11-29(27)23-33)34-19-16-28-10-6-8-12-30(28)24-34/h5-15,17-18,20-25H,3-4,16,19H2,1-2H3.

What are the key properties of 5-[[6-[3,4-dihydronaphthalen-2-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[6-[3,4-dihydronaphthalen-2-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 607.78 g/mol, XLogP of 8.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[3,4-dihydronaphthalen-2-yl(naphthalen-2-yl)amino]naphthalen-2-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 88957100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).