3-(4-ethylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one

C21H24N2O4S — CID 4581170

IUPAC3-(4-ethylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one
SMILESCCc1ccc(N2C(=O)CN(Cc3cc(OC)c(OC)c(OC)c3)C2=S)cc1
InChIInChI=1S/C21H24N2O4S/c1-5-14-6-8-16(9-7-14)23-19(24)13-22(21(23)28)12-15-10-17(25-2)20(27-4)18(11-15)26-3/h6-11H,5,12-13H2,1-4H3
InChIKeyCYXGFMTXBUCEPN-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.41
Rot. Bonds7

About 3-(4-ethylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one

3-(4-ethylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one (PubChem CID 4581170) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one.

Molecular Properties

Compound Name3-(4-ethylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one
PubChem CID4581170
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name3-(4-ethylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one
SMILESCCc1ccc(N2C(=O)CN(Cc3cc(OC)c(OC)c(OC)c3)C2=S)cc1
InChIInChI=1S/C21H24N2O4S/c1-5-14-6-8-16(9-7-14)23-19(24)13-22(21(23)28)12-15-10-17(25-2)20(27-4)18(11-15)26-3/h6-11H,5,12-13H2,1-4H3
InChIKeyCYXGFMTXBUCEPN-UHFFFAOYSA-N
XLogP3.41
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
The IUPAC name of 3-(4-ethylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one (CID 4581170) is 3-(4-ethylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one.
What is the SMILES notation for 3-(4-ethylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
The canonical SMILES for 3-(4-ethylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one is CCc1ccc(N2C(=O)CN(Cc3cc(OC)c(OC)c(OC)c3)C2=S)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
The InChIKey is CYXGFMTXBUCEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-5-14-6-8-16(9-7-14)23-19(24)13-22(21(23)28)12-15-10-17(25-2)20(27-4)18(11-15)26-3/h6-11H,5,12-13H2,1-4H3.
What are the key properties of 3-(4-ethylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
3-(4-ethylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one has a molecular weight of 400.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one is sourced from PubChem (CID 4581170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).