5-[[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C34H24N4O4S2 — CID 91311930

About 5-[[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91311930) has the molecular formula C34H24N4O4S2 and a molecular weight of 616.72 g/mol. Its IUPAC name is 5-[[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91311930
• Molecular Formula: C34H24N4O4S2
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.12
• IUPAC Name: 5-[[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccc(C=C2NC(=S)N(Cc3ccccc3)C2=O)cc1
• InChI: InChI=1S/C34H24N4O4S2/c39-30-28(31(40)38(34(44)36-30)25-15-17-27(18-16-25)42-26-9-5-2-6-10-26)19-22-11-13-23(14-12-22)20-29-32(41)37(33(43)35-29)21-24-7-3-1-4-8-24/h1-20H,21H2,(H,35,43)(H,36,39,44)
• InChIKey: KQUYMZNXSHAKOB-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91311930) is 5-[[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccc(C=C2NC(=S)N(Cc3ccccc3)C2=O)cc1.

What is the InChIKey of 5-[[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is KQUYMZNXSHAKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N4O4S2/c39-30-28(31(40)38(34(44)36-30)25-15-17-27(18-16-25)42-26-9-5-2-6-10-26)19-22-11-13-23(14-12-22)20-29-32(41)37(33(43)35-29)21-24-7-3-1-4-8-24/h1-20H,21H2,(H,35,43)(H,36,39,44).

What are the key properties of 5-[[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 616.72 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91311930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).