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

C14H12Br2N2O2S — CID 4523981

IUPAC3-cyclopropyl-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1c(Br)cc(Br)cc1C=C1NC(=S)N(C2CC2)C1=O
InChIInChI=1S/C14H12Br2N2O2S/c1-20-12-7(4-8(15)6-10(12)16)5-11-13(19)18(9-2-3-9)14(21)17-11/h4-6,9H,2-3H2,1H3,(H,17,21)
InChIKeyOOWHYRIHGVVUPQ-UHFFFAOYSA-N
MW432.14 g/mol
LogP3.44
Rot. Bonds3

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

3-cyclopropyl-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 4523981) has the molecular formula C14H12Br2N2O2S and a molecular weight of 432.14 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID4523981
Molecular FormulaC14H12Br2N2O2S
Molecular Weight432.14 g/mol
Exact Mass429.90
IUPAC Name3-cyclopropyl-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1c(Br)cc(Br)cc1C=C1NC(=S)N(C2CC2)C1=O
InChIInChI=1S/C14H12Br2N2O2S/c1-20-12-7(4-8(15)6-10(12)16)5-11-13(19)18(9-2-3-9)14(21)17-11/h4-6,9H,2-3H2,1H3,(H,17,21)
InChIKeyOOWHYRIHGVVUPQ-UHFFFAOYSA-N
XLogP3.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.14
LogP ≤ 53.44
H-Bond Donors ≤ 51
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

(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one
CID 1021626
(5E)-3-cyclohexyl-5-[[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547667
5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3096391
3-cyclopropyl-5-[(4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 53396065
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 6511944
(5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126098890
(5E)-5-[(2-bromophenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547843
(5E)-3-cyclohexyl-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 752115
(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 6522085
(5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6388755
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547790
(5E)-3-cyclohexyl-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 75365063

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-cyclopropyl-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 4523981) is 3-cyclopropyl-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-cyclopropyl-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-cyclopropyl-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is COc1c(Br)cc(Br)cc1C=C1NC(=S)N(C2CC2)C1=O.
What is the InChIKey of 3-cyclopropyl-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OOWHYRIHGVVUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O2S/c1-20-12-7(4-8(15)6-10(12)16)5-11-13(19)18(9-2-3-9)14(21)17-11/h4-6,9H,2-3H2,1H3,(H,17,21).
What are the key properties of 3-cyclopropyl-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
3-cyclopropyl-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 432.14 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4523981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).