(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one

C14H11BrN2O3S — CID 1021626

IUPAC(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2cc3c(cc2Br)OCO3)NC(=S)N1C1CC1
InChIInChI=1S/C14H11BrN2O3S/c15-9-5-12-11(19-6-20-12)4-7(9)3-10-13(18)17(8-1-2-8)14(21)16-10/h3-5,8H,1-2,6H2,(H,16,21)/b10-3+
InChIKeyZVXHKVKAIRECNU-XCVCLJGOSA-N
MW367.22 g/mol
LogP2.40
Rot. Bonds2

About (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 1021626) has the molecular formula C14H11BrN2O3S and a molecular weight of 367.22 g/mol. Its IUPAC name is (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one
PubChem CID1021626
Molecular FormulaC14H11BrN2O3S
Molecular Weight367.22 g/mol
Exact Mass365.97
IUPAC Name(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1/C(=C\c2cc3c(cc2Br)OCO3)NC(=S)N1C1CC1
InChIInChI=1S/C14H11BrN2O3S/c15-9-5-12-11(19-6-20-12)4-7(9)3-10-13(18)17(8-1-2-8)14(21)16-10/h3-5,8H,1-2,6H2,(H,16,21)/b10-3+
InChIKeyZVXHKVKAIRECNU-XCVCLJGOSA-N
XLogP2.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-bromophenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547843
3-cyclopropyl-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4523981
(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126227722
(5E)-3-cyclopropyl-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6388755
(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 6522085
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547790
(5E)-3-cyclohexyl-5-[(2-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547700
3-cyclohexyl-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 71901362
(5E)-3-cyclohexyl-5-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 75365063
3-cyclopropyl-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one;hydrochloride
CID 91962014
(5E)-3-ethyl-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545307
(5E)-3-cyclohexyl-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 752115

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one (CID 1021626) is (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C\c2cc3c(cc2Br)OCO3)NC(=S)N1C1CC1.
What is the InChIKey of (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is ZVXHKVKAIRECNU-XCVCLJGOSA-N. The full InChI is InChI=1S/C14H11BrN2O3S/c15-9-5-12-11(19-6-20-12)4-7(9)3-10-13(18)17(8-1-2-8)14(21)16-10/h3-5,8H,1-2,6H2,(H,16,21)/b10-3+.
What are the key properties of (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 367.22 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-cyclopropyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 1021626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).