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

C15H14Br2N2O3S — CID 6245353

IUPAC5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2cc(Br)cc(Br)c2O)C(=O)N(CC)C1=S
InChIInChI=1S/C15H14Br2N2O3S/c1-3-18-13(21)10(14(22)19(4-2)15(18)23)6-8-5-9(16)7-11(17)12(8)20/h5-7,20H,3-4H2,1-2H3
InChIKeyGCOZBTVTQCZZEN-UHFFFAOYSA-N
MW462.16 g/mol
LogP3.30
Rot. Bonds3

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

5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6245353) has the molecular formula C15H14Br2N2O3S and a molecular weight of 462.16 g/mol. Its IUPAC name is 5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6245353
Molecular FormulaC15H14Br2N2O3S
Molecular Weight462.16 g/mol
Exact Mass459.91
IUPAC Name5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2cc(Br)cc(Br)c2O)C(=O)N(CC)C1=S
InChIInChI=1S/C15H14Br2N2O3S/c1-3-18-13(21)10(14(22)19(4-2)15(18)23)6-8-5-9(16)7-11(17)12(8)20/h5-7,20H,3-4H2,1-2H3
InChIKeyGCOZBTVTQCZZEN-UHFFFAOYSA-N
XLogP3.30
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.16
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6245353) is 5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2cc(Br)cc(Br)c2O)C(=O)N(CC)C1=S.
What is the InChIKey of 5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GCOZBTVTQCZZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2O3S/c1-3-18-13(21)10(14(22)19(4-2)15(18)23)6-8-5-9(16)7-11(17)12(8)20/h5-7,20H,3-4H2,1-2H3.
What are the key properties of 5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 462.16 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6245353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).