5-(4-benzylphenyl)-3-(4-chlorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one

C23H19ClN2OS — CID 87951519

IUPAC5-(4-benzylphenyl)-3-(4-chlorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCC1(c2ccc(Cc3ccccc3)cc2)NC(=S)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H19ClN2OS/c1-23(18-9-7-17(8-10-18)15-16-5-3-2-4-6-16)21(27)26(22(28)25-23)20-13-11-19(24)12-14-20/h2-14H,15H2,1H3,(H,25,28)
InChIKeyAYROKUPVYKPSTQ-UHFFFAOYSA-N
MW406.94 g/mol
LogP5.07
Rot. Bonds4

About 5-(4-benzylphenyl)-3-(4-chlorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one

5-(4-benzylphenyl)-3-(4-chlorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 87951519) has the molecular formula C23H19ClN2OS and a molecular weight of 406.94 g/mol. Its IUPAC name is 5-(4-benzylphenyl)-3-(4-chlorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-(4-benzylphenyl)-3-(4-chlorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID87951519
Molecular FormulaC23H19ClN2OS
Molecular Weight406.94 g/mol
Exact Mass406.09
IUPAC Name5-(4-benzylphenyl)-3-(4-chlorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCC1(c2ccc(Cc3ccccc3)cc2)NC(=S)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H19ClN2OS/c1-23(18-9-7-17(8-10-18)15-16-5-3-2-4-6-16)21(27)26(22(28)25-23)20-13-11-19(24)12-14-20/h2-14H,15H2,1H3,(H,25,28)
InChIKeyAYROKUPVYKPSTQ-UHFFFAOYSA-N
XLogP5.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 55.07
H-Bond Donors ≤ 51
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 5-(4-benzylphenyl)-3-(4-chlorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-(4-benzylphenyl)-3-(4-chlorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one (CID 87951519) is 5-(4-benzylphenyl)-3-(4-chlorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-(4-benzylphenyl)-3-(4-chlorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-(4-benzylphenyl)-3-(4-chlorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one is CC1(c2ccc(Cc3ccccc3)cc2)NC(=S)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 5-(4-benzylphenyl)-3-(4-chlorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is AYROKUPVYKPSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2OS/c1-23(18-9-7-17(8-10-18)15-16-5-3-2-4-6-16)21(27)26(22(28)25-23)20-13-11-19(24)12-14-20/h2-14H,15H2,1H3,(H,25,28).
What are the key properties of 5-(4-benzylphenyl)-3-(4-chlorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one?
5-(4-benzylphenyl)-3-(4-chlorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 406.94 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylphenyl)-3-(4-chlorophenyl)-5-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 87951519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).