5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H32N2O3S — CID 6790659

About 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6790659) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 6790659
• Molecular Formula: C27H32N2O3S
• Molecular Weight: 464.63 g/mol
• Exact Mass: 464.21
• IUPAC Name: 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCc1ccc(N2C(=O)C(=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)NC2=S)cc1
• InChI: InChI=1S/C27H32N2O3S/c1-8-16-9-11-18(12-10-16)29-24(32)19(23(31)28-25(29)33)13-17-14-20(26(2,3)4)22(30)21(15-17)27(5,6)7/h9-15,30H,8H2,1-7H3,(H,28,31,33)
• InChIKey: KLOOKHCHQLBFSX-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.63
LogP ≤ 5	5.38
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-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6790659) is 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccc(N2C(=O)C(=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)NC2=S)cc1.

What is the InChIKey of 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is KLOOKHCHQLBFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-8-16-9-11-18(12-10-16)29-24(32)19(23(31)28-25(29)33)13-17-14-20(26(2,3)4)22(30)21(15-17)27(5,6)7/h9-15,30H,8H2,1-7H3,(H,28,31,33).

What are the key properties of 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 464.63 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6790659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).