(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H25N3O2S — CID 5456452

About (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5456452) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 5456452
• Molecular Formula: C27H25N3O2S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.17
• IUPAC Name: (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1ccc(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)C(=O)N(c3ccccc3)C2=S)cc1C
• InChI: InChI=1S/C27H25N3O2S/c1-18-10-13-23(16-19(18)2)30-26(32)24(17-20-11-14-21(15-12-20)28(3)4)25(31)29(27(30)33)22-8-6-5-7-9-22/h5-17H,1-4H3/b24-17-
• InChIKey: UWCZVBMCKBFONO-ULJHMMPZSA-N
• XLogP: 5.12
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	5.12
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': '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 (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5456452) is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)/C(=C\c3ccc(N(C)C)cc3)C(=O)N(c3ccccc3)C2=S)cc1C.

What is the InChIKey of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is UWCZVBMCKBFONO-ULJHMMPZSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-18-10-13-23(16-19(18)2)30-26(32)24(17-20-11-14-21(15-12-20)28(3)4)25(31)29(27(30)33)22-8-6-5-7-9-22/h5-17H,1-4H3/b24-17-.

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

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 455.58 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5456452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).