1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H15BrN2O3S — CID 6750746

IUPAC1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1C(=Cc2ccc(O)cc2)C(=O)N(c2ccc(Br)cc2)C(=S)N1c1ccccc1
InChIInChI=1S/C23H15BrN2O3S/c24-16-8-10-18(11-9-16)26-22(29)20(14-15-6-12-19(27)13-7-15)21(28)25(23(26)30)17-4-2-1-3-5-17/h1-14,27H
InChIKeyFURMULSOGSTHQZ-UHFFFAOYSA-N
MW479.36 g/mol
LogP4.90
Rot. Bonds3

About 1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6750746) has the molecular formula C23H15BrN2O3S and a molecular weight of 479.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6750746
Molecular FormulaC23H15BrN2O3S
Molecular Weight479.36 g/mol
Exact Mass478.00
IUPAC Name1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1C(=Cc2ccc(O)cc2)C(=O)N(c2ccc(Br)cc2)C(=S)N1c1ccccc1
InChIInChI=1S/C23H15BrN2O3S/c24-16-8-10-18(11-9-16)26-22(29)20(14-15-6-12-19(27)13-7-15)21(28)25(23(26)30)17-4-2-1-3-5-17/h1-14,27H
InChIKeyFURMULSOGSTHQZ-UHFFFAOYSA-N
XLogP4.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.90
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

5-[(3-bromophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4534266
5-[(3,5-dihydroxyphenyl)methylidene]-1-[2-[5-[(3,5-dihydroxyphenyl)methylidene]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]phenyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3869177
1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 15597362
(5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 1375968
ethyl 1-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1274827
1-(3-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6752017
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2133161
2-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1105572
5-[(4-bromo-3-nitrophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126204188
(5E)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5344589
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5456452
5-[(4-hydroxyphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 4599781

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6750746) is 1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1C(=Cc2ccc(O)cc2)C(=O)N(c2ccc(Br)cc2)C(=S)N1c1ccccc1.
What is the InChIKey of 1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FURMULSOGSTHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O3S/c24-16-8-10-18(11-9-16)26-22(29)20(14-15-6-12-19(27)13-7-15)21(28)25(23(26)30)17-4-2-1-3-5-17/h1-14,27H.
What are the key properties of 1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 479.36 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6750746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).