3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one

C11H12N2O2S — CID 2726679

IUPAC3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(CN2C(=O)CNC2=S)cc1
InChIInChI=1S/C11H12N2O2S/c1-15-9-4-2-8(3-5-9)7-13-10(14)6-12-11(13)16/h2-5H,6-7H2,1H3,(H,12,16)
InChIKeyQCRLFEMRQGIQRK-UHFFFAOYSA-N
MW236.30 g/mol
LogP0.91
Rot. Bonds3

About 3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one

3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 2726679) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID2726679
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(CN2C(=O)CNC2=S)cc1
InChIInChI=1S/C11H12N2O2S/c1-15-9-4-2-8(3-5-9)7-13-10(14)6-12-11(13)16/h2-5H,6-7H2,1H3,(H,12,16)
InChIKeyQCRLFEMRQGIQRK-UHFFFAOYSA-N
XLogP0.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-methoxyphenyl)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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one (CID 2726679) is 3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one is COc1ccc(CN2C(=O)CNC2=S)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QCRLFEMRQGIQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-15-9-4-2-8(3-5-9)7-13-10(14)6-12-11(13)16/h2-5H,6-7H2,1H3,(H,12,16).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 236.30 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 2726679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).