3-(3,4-dimethylphenyl)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one

C18H18N2O2S — CID 4662038

IUPAC3-(3,4-dimethylphenyl)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(N2C(=O)C(Cc3ccc(O)cc3)NC2=S)cc1C
InChIInChI=1S/C18H18N2O2S/c1-11-3-6-14(9-12(11)2)20-17(22)16(19-18(20)23)10-13-4-7-15(21)8-5-13/h3-9,16,21H,10H2,1-2H3,(H,19,23)
InChIKeyJIIZWKHQCRDOMG-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.84
Rot. Bonds3

About 3-(3,4-dimethylphenyl)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one

3-(3,4-dimethylphenyl)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 4662038) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one
PubChem CID4662038
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name3-(3,4-dimethylphenyl)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccc(N2C(=O)C(Cc3ccc(O)cc3)NC2=S)cc1C
InChIInChI=1S/C18H18N2O2S/c1-11-3-6-14(9-12(11)2)20-17(22)16(19-18(20)23)10-13-4-7-15(21)8-5-13/h3-9,16,21H,10H2,1-2H3,(H,19,23)
InChIKeyJIIZWKHQCRDOMG-UHFFFAOYSA-N
XLogP2.84
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,4-dimethylphenyl)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one (CID 4662038) is 3-(3,4-dimethylphenyl)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one is Cc1ccc(N2C(=O)C(Cc3ccc(O)cc3)NC2=S)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JIIZWKHQCRDOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-11-3-6-14(9-12(11)2)20-17(22)16(19-18(20)23)10-13-4-7-15(21)8-5-13/h3-9,16,21H,10H2,1-2H3,(H,19,23).
What are the key properties of 3-(3,4-dimethylphenyl)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one?
3-(3,4-dimethylphenyl)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 326.42 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-5-[(4-hydroxyphenyl)methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 4662038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).