1-(3H-benzimidazol-5-yl)-5-(4-chlorophenyl)-4-sulfanylideneimidazolidin-2-one

C16H11ClN4OS — CID 46181497

IUPAC1-(3H-benzimidazol-5-yl)-5-(4-chlorophenyl)-4-sulfanylideneimidazolidin-2-one
SMILESO=C1NC(=S)C(c2ccc(Cl)cc2)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H11ClN4OS/c17-10-3-1-9(2-4-10)14-15(23)20-16(22)21(14)11-5-6-12-13(7-11)19-8-18-12/h1-8,14H,(H,18,19)(H,20,22,23)
InChIKeyXPTXSMOWEGMJQC-UHFFFAOYSA-N
MW342.81 g/mol
LogP3.81
Rot. Bonds2

About 1-(3H-benzimidazol-5-yl)-5-(4-chlorophenyl)-4-sulfanylideneimidazolidin-2-one

1-(3H-benzimidazol-5-yl)-5-(4-chlorophenyl)-4-sulfanylideneimidazolidin-2-one (PubChem CID 46181497) has the molecular formula C16H11ClN4OS and a molecular weight of 342.81 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-(4-chlorophenyl)-4-sulfanylideneimidazolidin-2-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-(4-chlorophenyl)-4-sulfanylideneimidazolidin-2-one
PubChem CID46181497
Molecular FormulaC16H11ClN4OS
Molecular Weight342.81 g/mol
Exact Mass342.03
IUPAC Name1-(3H-benzimidazol-5-yl)-5-(4-chlorophenyl)-4-sulfanylideneimidazolidin-2-one
SMILESO=C1NC(=S)C(c2ccc(Cl)cc2)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H11ClN4OS/c17-10-3-1-9(2-4-10)14-15(23)20-16(22)21(14)11-5-6-12-13(7-11)19-8-18-12/h1-8,14H,(H,18,19)(H,20,22,23)
InChIKeyXPTXSMOWEGMJQC-UHFFFAOYSA-N
XLogP3.81
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 53.81
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 1-(3H-benzimidazol-5-yl)-5-(4-chlorophenyl)-4-sulfanylideneimidazolidin-2-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(4-chlorophenyl)-4-sulfanylideneimidazolidin-2-one (CID 46181497) is 1-(3H-benzimidazol-5-yl)-5-(4-chlorophenyl)-4-sulfanylideneimidazolidin-2-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-(4-chlorophenyl)-4-sulfanylideneimidazolidin-2-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-(4-chlorophenyl)-4-sulfanylideneimidazolidin-2-one is O=C1NC(=S)C(c2ccc(Cl)cc2)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-(4-chlorophenyl)-4-sulfanylideneimidazolidin-2-one?
The InChIKey is XPTXSMOWEGMJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4OS/c17-10-3-1-9(2-4-10)14-15(23)20-16(22)21(14)11-5-6-12-13(7-11)19-8-18-12/h1-8,14H,(H,18,19)(H,20,22,23).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-(4-chlorophenyl)-4-sulfanylideneimidazolidin-2-one?
1-(3H-benzimidazol-5-yl)-5-(4-chlorophenyl)-4-sulfanylideneimidazolidin-2-one has a molecular weight of 342.81 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-5-(4-chlorophenyl)-4-sulfanylideneimidazolidin-2-one is sourced from PubChem (CID 46181497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).