3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

C13H16N2O3S — CID 47062156

IUPAC3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(N2C(=O)C(C)NC2=S)cc1CO
InChIInChI=1S/C13H16N2O3S/c1-3-18-11-5-4-10(6-9(11)7-16)15-12(17)8(2)14-13(15)19/h4-6,8,16H,3,7H2,1-2H3,(H,14,19)
InChIKeyIPAPAWVBUPVZOX-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.19
Rot. Bonds4

About 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one

3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 47062156) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID47062156
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCCOc1ccc(N2C(=O)C(C)NC2=S)cc1CO
InChIInChI=1S/C13H16N2O3S/c1-3-18-11-5-4-10(6-9(11)7-16)15-12(17)8(2)14-13(15)19/h4-6,8,16H,3,7H2,1-2H3,(H,14,19)
InChIKeyIPAPAWVBUPVZOX-UHFFFAOYSA-N
XLogP1.19
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Ethoxyphenyl)-2-sulfanyl-3,5-dihydro-4H-imidazol-4-one
CID 704671
N-(4-ethoxyphenyl)-2-[1-methyl-5-oxo-3-(3-phenylpropyl)-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 2892340
5-Benzyl-3-(4-methoxyphenyl)-2-thioxotetrahydro-4H-imidazol-4-one
CID 4003720
4-Imidazolidinone, 3-(4-ethoxyphenyl)-5-((2-methoxyphenyl)methylene)-2-thioxo-
CID 6446556
N-(4-ethoxyphenyl)-2-[1-methyl-5-oxo-3-(2-phenylethyl)-2-thioxoimidazolidin-4-yl]acetamide
CID 3740301
2-[3-(4-ethoxyphenyl)-2-oxoimidazolidin-1-yl]-N-(1-phenylethyl)acetamide
CID 49709896
3-[4-Ethoxy-3-(hydroxymethyl)anilino]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 56805364
(2S)-2-(dimethylamino)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 75435721
2-(dimethylamino)-N-[3-(hydroxymethyl)-4-methoxyphenyl]butanamide
CID 84594579
2-(dimethylamino)-N-[4-(2-hydroxyethoxy)-3-methylphenyl]acetamide
CID 86805006
2-methyl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-1,5-dihydroimidazo[1,2-a]pyridine-3-carboxamide
CID 11568937
2-morpholin-4-yl-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 25173246

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one (CID 47062156) is 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(N2C(=O)C(C)NC2=S)cc1CO.
What is the InChIKey of 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is IPAPAWVBUPVZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-18-11-5-4-10(6-9(11)7-16)15-12(17)8(2)14-13(15)19/h4-6,8,16H,3,7H2,1-2H3,(H,14,19).
What are the key properties of 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one?
3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 280.35 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 47062156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).