3-(2,4-dimethylphenyl)-1-ethyl-2-sulfanylideneimidazolidin-4-one

C13H16N2OS — CID 11402401

IUPAC3-(2,4-dimethylphenyl)-1-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1CC(=O)N(c2ccc(C)cc2C)C1=S
InChIInChI=1S/C13H16N2OS/c1-4-14-8-12(16)15(13(14)17)11-6-5-9(2)7-10(11)3/h5-7H,4,8H2,1-3H3
InChIKeyMNZYSOFDUISXTE-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.26
Rot. Bonds2

About 3-(2,4-dimethylphenyl)-1-ethyl-2-sulfanylideneimidazolidin-4-one

3-(2,4-dimethylphenyl)-1-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 11402401) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-ethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID11402401
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-(2,4-dimethylphenyl)-1-ethyl-2-sulfanylideneimidazolidin-4-one
SMILESCCN1CC(=O)N(c2ccc(C)cc2C)C1=S
InChIInChI=1S/C13H16N2OS/c1-4-14-8-12(16)15(13(14)17)11-6-5-9(2)7-10(11)3/h5-7H,4,8H2,1-3H3
InChIKeyMNZYSOFDUISXTE-UHFFFAOYSA-N
XLogP2.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,4-dimethylphenyl)-1-ethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-ethyl-2-sulfanylideneimidazolidin-4-one (CID 11402401) is 3-(2,4-dimethylphenyl)-1-ethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-ethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-ethyl-2-sulfanylideneimidazolidin-4-one is CCN1CC(=O)N(c2ccc(C)cc2C)C1=S.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-ethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MNZYSOFDUISXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-4-14-8-12(16)15(13(14)17)11-6-5-9(2)7-10(11)3/h5-7H,4,8H2,1-3H3.
What are the key properties of 3-(2,4-dimethylphenyl)-1-ethyl-2-sulfanylideneimidazolidin-4-one?
3-(2,4-dimethylphenyl)-1-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 248.35 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 11402401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).