1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

C20H22N2O4S — CID 3276656

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccccc1N1C(=O)CN(Cc2ccc(OC)c(OC)c2)C1=S
InChIInChI=1S/C20H22N2O4S/c1-4-26-16-8-6-5-7-15(16)22-19(23)13-21(20(22)27)12-14-9-10-17(24-2)18(11-14)25-3/h5-11H,4,12-13H2,1-3H3
InChIKeyXNMUQMRSVLCZDH-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.24
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 3276656) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID3276656
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccccc1N1C(=O)CN(Cc2ccc(OC)c(OC)c2)C1=S
InChIInChI=1S/C20H22N2O4S/c1-4-26-16-8-6-5-7-15(16)22-19(23)13-21(20(22)27)12-14-9-10-17(24-2)18(11-14)25-3/h5-11H,4,12-13H2,1-3H3
InChIKeyXNMUQMRSVLCZDH-UHFFFAOYSA-N
XLogP3.24
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.24
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 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 3276656) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccccc1N1C(=O)CN(Cc2ccc(OC)c(OC)c2)C1=S.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XNMUQMRSVLCZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-4-26-16-8-6-5-7-15(16)22-19(23)13-21(20(22)27)12-14-9-10-17(24-2)18(11-14)25-3/h5-11H,4,12-13H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 386.47 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 3276656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).