(5Z)-5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C14H15BrN2O2S — CID 46498489

IUPAC(5Z)-5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)COc1ccc(Br)cc1/C=C1\NC(=S)NC1=O
InChIInChI=1S/C14H15BrN2O2S/c1-8(2)7-19-12-4-3-10(15)5-9(12)6-11-13(18)17-14(20)16-11/h3-6,8H,7H2,1-2H3,(H2,16,17,18,20)/b11-6-
InChIKeyOQEJCYKPOKRAHR-WDZFZDKYSA-N
MW355.26 g/mol
LogP2.83
Rot. Bonds4

About (5Z)-5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 46498489) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID46498489
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name(5Z)-5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCC(C)COc1ccc(Br)cc1/C=C1\NC(=S)NC1=O
InChIInChI=1S/C14H15BrN2O2S/c1-8(2)7-19-12-4-3-10(15)5-9(12)6-11-13(18)17-14(20)16-11/h3-6,8H,7H2,1-2H3,(H2,16,17,18,20)/b11-6-
InChIKeyOQEJCYKPOKRAHR-WDZFZDKYSA-N
XLogP2.83
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.83
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

(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 92976724
(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 7927974
5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600123
5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2940231
(5Z)-5-[[2-[2-[2-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 99902487
(5E)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 696463
5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2864489
2-[4-bromo-2-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 697019
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 727334
4-bromo-2-methyl-1-(2-methylpropoxy)benzene
CID 63529292
5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 5062595
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548529

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 46498489) is (5Z)-5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CC(C)COc1ccc(Br)cc1/C=C1\NC(=S)NC1=O.
What is the InChIKey of (5Z)-5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OQEJCYKPOKRAHR-WDZFZDKYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-8(2)7-19-12-4-3-10(15)5-9(12)6-11-13(18)17-14(20)16-11/h3-6,8H,7H2,1-2H3,(H2,16,17,18,20)/b11-6-.
What are the key properties of (5Z)-5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 355.26 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 46498489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).