(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one

C20H25BrN2O3S — CID 6522085

IUPAC(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(OCC)c(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1Br
InChIInChI=1S/C20H25BrN2O3S/c1-3-25-17-12-18(26-4-2)15(21)10-13(17)11-16-19(24)23(20(27)22-16)14-8-6-5-7-9-14/h10-12,14H,3-9H2,1-2H3,(H,22,27)/b16-11-
InChIKeyTURRMGIONVYCSA-WJDWOHSUSA-N
MW453.40 g/mol
LogP4.64
Rot. Bonds6

About (5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 6522085) has the molecular formula C20H25BrN2O3S and a molecular weight of 453.40 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
PubChem CID6522085
Molecular FormulaC20H25BrN2O3S
Molecular Weight453.40 g/mol
Exact Mass452.08
IUPAC Name(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(OCC)c(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1Br
InChIInChI=1S/C20H25BrN2O3S/c1-3-25-17-12-18(26-4-2)15(21)10-13(17)11-16-19(24)23(20(27)22-16)14-8-6-5-7-9-14/h10-12,14H,3-9H2,1-2H3,(H,22,27)/b16-11-
InChIKeyTURRMGIONVYCSA-WJDWOHSUSA-N
XLogP4.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.64
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'}

Analyze (5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one with MolForge

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Related Compounds

(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 6511944
(5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 126094213
(5E)-3-cyclohexyl-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547697
(5E)-5-[(2-bromophenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547843
3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4114695
(5E)-3-cyclohexyl-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 752115
(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 6522087
(5E)-3-cyclohexyl-5-[(2-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547700
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 19547790
3-cyclopropyl-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4523981
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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one (CID 6522085) is (5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one is CCOc1cc(OCC)c(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1Br.
What is the InChIKey of (5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is TURRMGIONVYCSA-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H25BrN2O3S/c1-3-25-17-12-18(26-4-2)15(21)10-13(17)11-16-19(24)23(20(27)22-16)14-8-6-5-7-9-14/h10-12,14H,3-9H2,1-2H3,(H,22,27)/b16-11-.
What are the key properties of (5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 453.40 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6522085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).