5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C31H24N2O4S — CID 91447432

IUPAC5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(OCc2ccccc2)ccc1C=C1C(=O)NC(=S)N(c2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C31H24N2O4S/c1-21-18-27(36-20-22-8-4-2-5-9-22)15-12-23(21)19-28-29(34)32-31(38)33(30(28)35)24-13-16-26(17-14-24)37-25-10-6-3-7-11-25/h2-19H,20H2,1H3,(H,32,34,38)
InChIKeyJRWAIQFUBRYPJJ-UHFFFAOYSA-N
MW520.61 g/mol
LogP6.20
Rot. Bonds7

About 5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91447432) has the molecular formula C31H24N2O4S and a molecular weight of 520.61 g/mol. Its IUPAC name is 5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91447432
Molecular FormulaC31H24N2O4S
Molecular Weight520.61 g/mol
Exact Mass520.15
IUPAC Name5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(OCc2ccccc2)ccc1C=C1C(=O)NC(=S)N(c2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C31H24N2O4S/c1-21-18-27(36-20-22-8-4-2-5-9-22)15-12-23(21)19-28-29(34)32-31(38)33(30(28)35)24-13-16-26(17-14-24)37-25-10-6-3-7-11-25/h2-19H,20H2,1H3,(H,32,34,38)
InChIKeyJRWAIQFUBRYPJJ-UHFFFAOYSA-N
XLogP6.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90823424
(5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2268075
(5E)-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1354902
5-[(4-hydroxy-2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90731281
5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91136060
5-[(2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90922840
5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91471615
5-[(4,5-dimethylfuran-2-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91099588
5-[(4-ethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90709855
5-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91121822
5-[[2-(4-fluorophenoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91099032
1-(4-phenoxyphenyl)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90992772

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91447432) is 5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cc(OCc2ccccc2)ccc1C=C1C(=O)NC(=S)N(c2ccc(Oc3ccccc3)cc2)C1=O.
What is the InChIKey of 5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JRWAIQFUBRYPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O4S/c1-21-18-27(36-20-22-8-4-2-5-9-22)15-12-23(21)19-28-29(34)32-31(38)33(30(28)35)24-13-16-26(17-14-24)37-25-10-6-3-7-11-25/h2-19H,20H2,1H3,(H,32,34,38).
What are the key properties of 5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 520.61 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91447432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).