5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C11H8Br2N2O2S — CID 3096391

IUPAC5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1c(Br)cc(Br)cc1C=C1NC(=S)NC1=O
InChIInChI=1S/C11H8Br2N2O2S/c1-17-9-5(2-6(12)4-7(9)13)3-8-10(16)15-11(18)14-8/h2-4H,1H3,(H2,14,15,16,18)
InChIKeyNUQLGDQJSZAQGS-UHFFFAOYSA-N
MW392.07 g/mol
LogP2.57
Rot. Bonds2

About 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 3096391) has the molecular formula C11H8Br2N2O2S and a molecular weight of 392.07 g/mol. Its IUPAC name is 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID3096391
Molecular FormulaC11H8Br2N2O2S
Molecular Weight392.07 g/mol
Exact Mass389.87
IUPAC Name5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1c(Br)cc(Br)cc1C=C1NC(=S)NC1=O
InChIInChI=1S/C11H8Br2N2O2S/c1-17-9-5(2-6(12)4-7(9)13)3-8-10(16)15-11(18)14-8/h2-4H,1H3,(H2,14,15,16,18)
InChIKeyNUQLGDQJSZAQGS-UHFFFAOYSA-N
XLogP2.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.07
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2164881
3-cyclopropyl-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4523981
(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6023343
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 727334
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 872597
(5Z)-5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 46498489
(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 92976724
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5446325
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2853863
5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-methylimino-1,3-thiazolidin-4-one
CID 136656839
2-[2-bromo-6-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 50871453

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 3096391) is 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is COc1c(Br)cc(Br)cc1C=C1NC(=S)NC1=O.
What is the InChIKey of 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NUQLGDQJSZAQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2N2O2S/c1-17-9-5(2-6(12)4-7(9)13)3-8-10(16)15-11(18)14-8/h2-4H,1H3,(H2,14,15,16,18).
What are the key properties of 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 392.07 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3096391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).