(5Z)-1-(4-bromophenyl)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C21H19BrN2O4S — CID 46254824

About (5Z)-1-(4-bromophenyl)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-bromophenyl)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 46254824) has the molecular formula C21H19BrN2O4S and a molecular weight of 475.36 g/mol. Its IUPAC name is (5Z)-1-(4-bromophenyl)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(4-bromophenyl)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 46254824
• Molecular Formula: C21H19BrN2O4S
• Molecular Weight: 475.36 g/mol
• Exact Mass: 474.02
• IUPAC Name: (5Z)-1-(4-bromophenyl)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(SC2CCCCC2)o1
• InChI: InChI=1S/C21H19BrN2O4S/c22-13-6-8-14(9-7-13)24-20(26)17(19(25)23-21(24)27)12-15-10-11-18(28-15)29-16-4-2-1-3-5-16/h6-12,16H,1-5H2,(H,23,25,27)/b17-12-
• InChIKey: KFSCOAHUZKKVAU-ATVHPVEESA-N
• XLogP: 5.13
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.36
LogP ≤ 5	5.13
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-bromophenyl)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(4-bromophenyl)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 46254824) is (5Z)-1-(4-bromophenyl)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-1-(4-bromophenyl)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-(4-bromophenyl)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(SC2CCCCC2)o1.

What is the InChIKey of (5Z)-1-(4-bromophenyl)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is KFSCOAHUZKKVAU-ATVHPVEESA-N. The full InChI is InChI=1S/C21H19BrN2O4S/c22-13-6-8-14(9-7-13)24-20(26)17(19(25)23-21(24)27)12-15-10-11-18(28-15)29-16-4-2-1-3-5-16/h6-12,16H,1-5H2,(H,23,25,27)/b17-12-.

What are the key properties of (5Z)-1-(4-bromophenyl)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?

(5Z)-1-(4-bromophenyl)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 475.36 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(4-bromophenyl)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 46254824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).