(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C16H20N2O3S — CID 7927974

IUPAC(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2\NC(=S)NC2=O)ccc1OCC(C)C
InChIInChI=1S/C16H20N2O3S/c1-4-20-14-8-11(5-6-13(14)21-9-10(2)3)7-12-15(19)18-16(22)17-12/h5-8,10H,4,9H2,1-3H3,(H2,17,18,19,22)/b12-7-
InChIKeyNUJQDHUBLQYYDF-GHXNOFRVSA-N
MW320.41 g/mol
LogP2.47
Rot. Bonds6

About (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 7927974) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID7927974
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1cc(/C=C2\NC(=S)NC2=O)ccc1OCC(C)C
InChIInChI=1S/C16H20N2O3S/c1-4-20-14-8-11(5-6-13(14)21-9-10(2)3)7-12-15(19)18-16(22)17-12/h5-8,10H,4,9H2,1-3H3,(H2,17,18,19,22)/b12-7-
InChIKeyNUJQDHUBLQYYDF-GHXNOFRVSA-N
XLogP2.47
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
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

5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 968886
(5Z)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 46498485
5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2864489
(5Z)-5-[[5-bromo-2-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 46498489
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5335957
3-cyclohexyl-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 4114695
5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2788892
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 717415
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2415326
(2R)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid
CID 1121557
5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3590203
2-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid
CID 2913352

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 7927974) is (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCOc1cc(/C=C2\NC(=S)NC2=O)ccc1OCC(C)C.
What is the InChIKey of (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is NUJQDHUBLQYYDF-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-4-20-14-8-11(5-6-13(14)21-9-10(2)3)7-12-15(19)18-16(22)17-12/h5-8,10H,4,9H2,1-3H3,(H2,17,18,19,22)/b12-7-.
What are the key properties of (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 320.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 7927974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).