1,3-bis(3-iodophenyl)-5-phenyl-2-sulfanylideneimidazolidin-4-one

C21H14I2N2OS — CID 11642840

IUPAC1,3-bis(3-iodophenyl)-5-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1C(c2ccccc2)N(c2cccc(I)c2)C(=S)N1c1cccc(I)c1
InChIInChI=1S/C21H14I2N2OS/c22-15-8-4-10-17(12-15)24-19(14-6-2-1-3-7-14)20(26)25(21(24)27)18-11-5-9-16(23)13-18/h1-13,19H
InChIKeyWQBUINHMZYLQHL-UHFFFAOYSA-N
MW596.23 g/mol
LogP5.78
Rot. Bonds3

About 1,3-bis(3-iodophenyl)-5-phenyl-2-sulfanylideneimidazolidin-4-one

1,3-bis(3-iodophenyl)-5-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 11642840) has the molecular formula C21H14I2N2OS and a molecular weight of 596.23 g/mol. Its IUPAC name is 1,3-bis(3-iodophenyl)-5-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name1,3-bis(3-iodophenyl)-5-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID11642840
Molecular FormulaC21H14I2N2OS
Molecular Weight596.23 g/mol
Exact Mass595.89
IUPAC Name1,3-bis(3-iodophenyl)-5-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESO=C1C(c2ccccc2)N(c2cccc(I)c2)C(=S)N1c1cccc(I)c1
InChIInChI=1S/C21H14I2N2OS/c22-15-8-4-10-17(12-15)24-19(14-6-2-1-3-7-14)20(26)25(21(24)27)18-11-5-9-16(23)13-18/h1-13,19H
InChIKeyWQBUINHMZYLQHL-UHFFFAOYSA-N
XLogP5.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.23
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-iodophenyl)-5-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 1,3-bis(3-iodophenyl)-5-phenyl-2-sulfanylideneimidazolidin-4-one (CID 11642840) is 1,3-bis(3-iodophenyl)-5-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 1,3-bis(3-iodophenyl)-5-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 1,3-bis(3-iodophenyl)-5-phenyl-2-sulfanylideneimidazolidin-4-one is O=C1C(c2ccccc2)N(c2cccc(I)c2)C(=S)N1c1cccc(I)c1.
What is the InChIKey of 1,3-bis(3-iodophenyl)-5-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is WQBUINHMZYLQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14I2N2OS/c22-15-8-4-10-17(12-15)24-19(14-6-2-1-3-7-14)20(26)25(21(24)27)18-11-5-9-16(23)13-18/h1-13,19H.
What are the key properties of 1,3-bis(3-iodophenyl)-5-phenyl-2-sulfanylideneimidazolidin-4-one?
1,3-bis(3-iodophenyl)-5-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 596.23 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-iodophenyl)-5-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 11642840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).