1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H24N2O3S — CID 3452254

IUPAC1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(N2C(=O)C(=Cc3ccccc3OCc3ccc(C)cc3)C(=O)NC2=S)cc1
InChIInChI=1S/C27H24N2O3S/c1-3-19-12-14-22(15-13-19)29-26(31)23(25(30)28-27(29)33)16-21-6-4-5-7-24(21)32-17-20-10-8-18(2)9-11-20/h4-16H,3,17H2,1-2H3,(H,28,30,33)
InChIKeyMLKKZWODKCIJJM-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.97
Rot. Bonds6

About 1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3452254) has the molecular formula C27H24N2O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3452254
Molecular FormulaC27H24N2O3S
Molecular Weight456.57 g/mol
Exact Mass456.15
IUPAC Name1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(N2C(=O)C(=Cc3ccccc3OCc3ccc(C)cc3)C(=O)NC2=S)cc1
InChIInChI=1S/C27H24N2O3S/c1-3-19-12-14-22(15-13-19)29-26(31)23(25(30)28-27(29)33)16-21-6-4-5-7-24(21)32-17-20-10-8-18(2)9-11-20/h4-16H,3,17H2,1-2H3,(H,28,30,33)
InChIKeyMLKKZWODKCIJJM-UHFFFAOYSA-N
XLogP4.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-(4-ethylphenyl)-5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3345147
5-[(2-methoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068412
(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126386582
(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126381758
(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126387312
5-[(2-methoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione
CID 2897434
(5E)-5-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126383022
5-[(2,3-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356775
1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1301201
(5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152522
(5E)-5-[(2-ethoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1235568
(5E)-5-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96892025

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3452254) is 1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccc(N2C(=O)C(=Cc3ccccc3OCc3ccc(C)cc3)C(=O)NC2=S)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MLKKZWODKCIJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3S/c1-3-19-12-14-22(15-13-19)29-26(31)23(25(30)28-27(29)33)16-21-6-4-5-7-24(21)32-17-20-10-8-18(2)9-11-20/h4-16H,3,17H2,1-2H3,(H,28,30,33).
What are the key properties of 1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 456.57 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3452254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).