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

C22H28N2O3S — CID 90888216

IUPAC5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C(=O)NC1=S
InChIInChI=1S/C22H28N2O3S/c1-8-9-24-19(27)15(18(26)23-20(24)28)11-13-10-14(21(2,3)4)12-16(17(13)25)22(5,6)7/h8,10-12,25H,1,9H2,2-7H3,(H,23,26,28)
InChIKeyVCGQCJIPXFSAHF-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.80
Rot. Bonds3

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

5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90888216) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90888216
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C(=O)NC1=S
InChIInChI=1S/C22H28N2O3S/c1-8-9-24-19(27)15(18(26)23-20(24)28)11-13-10-14(21(2,3)4)12-16(17(13)25)22(5,6)7/h8,10-12,25H,1,9H2,2-7H3,(H,23,26,28)
InChIKeyVCGQCJIPXFSAHF-UHFFFAOYSA-N
XLogP3.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

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Related Compounds

(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124680442
(5E)-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124680507
5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91437864
5-[(2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879613
5-(2-methylprop-2-enylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90747851
5-[(2-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90998311
5-[(2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2840531
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6269774
5-[(5-bromo-2-fluorophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90966212
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6041621
5-[(3-fluoro-2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91048579
4-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1342015

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90888216) is 5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)C(=O)NC1=S.
What is the InChIKey of 5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VCGQCJIPXFSAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-8-9-24-19(27)15(18(26)23-20(24)28)11-13-10-14(21(2,3)4)12-16(17(13)25)22(5,6)7/h8,10-12,25H,1,9H2,2-7H3,(H,23,26,28).
What are the key properties of 5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 400.54 g/mol, XLogP of 3.80, 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-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90888216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).