3-benzyl-5,5-bis(4-bromophenyl)-2-sulfanylideneimidazolidin-4-one

C22H16Br2N2OS — CID 11352827

IUPAC3-benzyl-5,5-bis(4-bromophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1N(Cc2ccccc2)C(=S)NC1(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H16Br2N2OS/c23-18-10-6-16(7-11-18)22(17-8-12-19(24)13-9-17)20(27)26(21(28)25-22)14-15-4-2-1-3-5-15/h1-13H,14H2,(H,25,28)
InChIKeyUFYFCMHCOWAKPR-UHFFFAOYSA-N
MW516.26 g/mol
LogP5.37
Rot. Bonds4

About 3-benzyl-5,5-bis(4-bromophenyl)-2-sulfanylideneimidazolidin-4-one

3-benzyl-5,5-bis(4-bromophenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 11352827) has the molecular formula C22H16Br2N2OS and a molecular weight of 516.26 g/mol. Its IUPAC name is 3-benzyl-5,5-bis(4-bromophenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5,5-bis(4-bromophenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID11352827
Molecular FormulaC22H16Br2N2OS
Molecular Weight516.26 g/mol
Exact Mass513.94
IUPAC Name3-benzyl-5,5-bis(4-bromophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESO=C1N(Cc2ccccc2)C(=S)NC1(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H16Br2N2OS/c23-18-10-6-16(7-11-18)22(17-8-12-19(24)13-9-17)20(27)26(21(28)25-22)14-15-4-2-1-3-5-15/h1-13H,14H2,(H,25,28)
InChIKeyUFYFCMHCOWAKPR-UHFFFAOYSA-N
XLogP5.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.26
LogP ≤ 55.37
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 3-benzyl-5,5-bis(4-bromophenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-benzyl-5,5-bis(4-bromophenyl)-2-sulfanylideneimidazolidin-4-one (CID 11352827) is 3-benzyl-5,5-bis(4-bromophenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-benzyl-5,5-bis(4-bromophenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-benzyl-5,5-bis(4-bromophenyl)-2-sulfanylideneimidazolidin-4-one is O=C1N(Cc2ccccc2)C(=S)NC1(c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 3-benzyl-5,5-bis(4-bromophenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is UFYFCMHCOWAKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2N2OS/c23-18-10-6-16(7-11-18)22(17-8-12-19(24)13-9-17)20(27)26(21(28)25-22)14-15-4-2-1-3-5-15/h1-13H,14H2,(H,25,28).
What are the key properties of 3-benzyl-5,5-bis(4-bromophenyl)-2-sulfanylideneimidazolidin-4-one?
3-benzyl-5,5-bis(4-bromophenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 516.26 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5,5-bis(4-bromophenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 11352827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).