5-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H11Br2ClN2O3S — CID 126056370

About 5-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126056370) has the molecular formula C18H11Br2ClN2O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is 5-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126056370
• Molecular Formula: C18H11Br2ClN2O3S
• Molecular Weight: 530.63 g/mol
• Exact Mass: 527.85
• IUPAC Name: 5-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)NC(=O)C1=Cc1cc(Br)c(OCc2cccc(Cl)c2)c(Br)c1
• InChI: InChI=1S/C18H11Br2ClN2O3S/c19-13-6-10(5-12-16(24)22-18(27)23-17(12)25)7-14(20)15(13)26-8-9-2-1-3-11(21)4-9/h1-7H,8H2,(H2,22,23,24,25,27)
• InChIKey: YYQFLEDSYFRUTN-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	4.36
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': '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-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126056370) is 5-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cc(Br)c(OCc2cccc(Cl)c2)c(Br)c1.

What is the InChIKey of 5-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is YYQFLEDSYFRUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Br2ClN2O3S/c19-13-6-10(5-12-16(24)22-18(27)23-17(12)25)7-14(20)15(13)26-8-9-2-1-3-11(21)4-9/h1-7H,8H2,(H2,22,23,24,25,27).

What are the key properties of 5-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 530.63 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126056370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).