(5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H29N3O2S — CID 99888193

About (5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 99888193) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is (5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 99888193
• Molecular Formula: C27H29N3O2S
• Molecular Weight: 459.62 g/mol
• Exact Mass: 459.20
• IUPAC Name: (5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCN1c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(C)cc4C)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C27H29N3O2S/c1-7-29-23-11-9-19(13-20(23)18(4)15-27(29,5)6)14-21-24(31)28-26(33)30(25(21)32)22-10-8-16(2)12-17(22)3/h8-15H,7H2,1-6H3,(H,28,31,33)/b21-14+
• InChIKey: YTUHJDGDKRSDTQ-KGENOOAVSA-N
• XLogP: 5.16
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.62
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
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 (5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 99888193) is (5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(C)cc4C)C3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of (5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is YTUHJDGDKRSDTQ-KGENOOAVSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-7-29-23-11-9-19(13-20(23)18(4)15-27(29,5)6)14-21-24(31)28-26(33)30(25(21)32)22-10-8-16(2)12-17(22)3/h8-15H,7H2,1-6H3,(H,28,31,33)/b21-14+.

What are the key properties of (5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 459.62 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 99888193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).