3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

C17H22N2O2S — CID 804135

IUPAC3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(=Cc2cc(C(C)C)c(OC)cc2C)NC1=S
InChIInChI=1S/C17H22N2O2S/c1-6-19-16(20)14(18-17(19)22)9-12-8-13(10(2)3)15(21-5)7-11(12)4/h7-10H,6H2,1-5H3,(H,18,22)
InChIKeyJFNWICRAXGLCSH-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.20
Rot. Bonds4

About 3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 804135) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID804135
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)C(=Cc2cc(C(C)C)c(OC)cc2C)NC1=S
InChIInChI=1S/C17H22N2O2S/c1-6-19-16(20)14(18-17(19)22)9-12-8-13(10(2)3)15(21-5)7-11(12)4/h7-10H,6H2,1-5H3,(H,18,22)
InChIKeyJFNWICRAXGLCSH-UHFFFAOYSA-N
XLogP3.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.20
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

(5Z)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 2202142
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5408391
(5Z)-3-ethyl-5-[(4-methoxy-3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5400785
5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 804285
5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 2912680
(5E)-3-ethyl-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 19545288
N-(2-ethylphenyl)-2-[(4E)-4-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126249487
3-ethyl-2-ethylimino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1208545
5-[(2-ethoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 1209238
(5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 5408416
(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 5453223
(5Z)-5-[(5-benzoyl-4-ethoxy-2-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126012066

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one (CID 804135) is 3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)C(=Cc2cc(C(C)C)c(OC)cc2C)NC1=S.
What is the InChIKey of 3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JFNWICRAXGLCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-6-19-16(20)14(18-17(19)22)9-12-8-13(10(2)3)15(21-5)7-11(12)4/h7-10H,6H2,1-5H3,(H,18,22).
What are the key properties of 3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one?
3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 318.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 804135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).