N-(4-ethoxyphenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide

C22H25N3O3S — CID 3740301

IUPACN-(4-ethoxyphenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2CCc2ccccc2)cc1
InChIInChI=1S/C22H25N3O3S/c1-3-28-18-11-9-17(10-12-18)23-20(26)15-19-21(27)24(2)22(29)25(19)14-13-16-7-5-4-6-8-16/h4-12,19H,3,13-15H2,1-2H3,(H,23,26)
InChIKeyYRGZQUMHGVEJKQ-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.08
Rot. Bonds8

About N-(4-ethoxyphenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(4-ethoxyphenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 3740301) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
PubChem CID3740301
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-(4-ethoxyphenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2CCc2ccccc2)cc1
InChIInChI=1S/C22H25N3O3S/c1-3-28-18-11-9-17(10-12-18)23-20(26)15-19-21(27)24(2)22(29)25(19)14-13-16-7-5-4-6-8-16/h4-12,19H,3,13-15H2,1-2H3,(H,23,26)
InChIKeyYRGZQUMHGVEJKQ-UHFFFAOYSA-N
XLogP3.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(4-ethoxyphenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 3740301) is N-(4-ethoxyphenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide is CCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2CCc2ccccc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
The InChIKey is YRGZQUMHGVEJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-3-28-18-11-9-17(10-12-18)23-20(26)15-19-21(27)24(2)22(29)25(19)14-13-16-7-5-4-6-8-16/h4-12,19H,3,13-15H2,1-2H3,(H,23,26).
What are the key properties of N-(4-ethoxyphenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide?
N-(4-ethoxyphenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 411.53 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 3740301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).