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

C16H10BrFN4OS — CID 46181574

IUPAC1-(3H-benzimidazol-5-yl)-5-(4-bromo-2-fluorophenyl)-4-sulfanylideneimidazolidin-2-one
SMILESO=C1NC(=S)C(c2ccc(Br)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H10BrFN4OS/c17-8-1-3-10(11(18)5-8)14-15(24)21-16(23)22(14)9-2-4-12-13(6-9)20-7-19-12/h1-7,14H,(H,19,20)(H,21,23,24)
InChIKeyCVLWWSXQLNSNGF-UHFFFAOYSA-N
MW405.25 g/mol
LogP4.06
Rot. Bonds2

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

1-(3H-benzimidazol-5-yl)-5-(4-bromo-2-fluorophenyl)-4-sulfanylideneimidazolidin-2-one (PubChem CID 46181574) has the molecular formula C16H10BrFN4OS and a molecular weight of 405.25 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-(4-bromo-2-fluorophenyl)-4-sulfanylideneimidazolidin-2-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-(4-bromo-2-fluorophenyl)-4-sulfanylideneimidazolidin-2-one
PubChem CID46181574
Molecular FormulaC16H10BrFN4OS
Molecular Weight405.25 g/mol
Exact Mass403.97
IUPAC Name1-(3H-benzimidazol-5-yl)-5-(4-bromo-2-fluorophenyl)-4-sulfanylideneimidazolidin-2-one
SMILESO=C1NC(=S)C(c2ccc(Br)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H10BrFN4OS/c17-8-1-3-10(11(18)5-8)14-15(24)21-16(23)22(14)9-2-4-12-13(6-9)20-7-19-12/h1-7,14H,(H,19,20)(H,21,23,24)
InChIKeyCVLWWSXQLNSNGF-UHFFFAOYSA-N
XLogP4.06
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 54.06
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-bromo-2-fluorophenyl)-4-sulfanylideneimidazolidin-2-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(4-bromo-2-fluorophenyl)-4-sulfanylideneimidazolidin-2-one (CID 46181574) is 1-(3H-benzimidazol-5-yl)-5-(4-bromo-2-fluorophenyl)-4-sulfanylideneimidazolidin-2-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-(4-bromo-2-fluorophenyl)-4-sulfanylideneimidazolidin-2-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-(4-bromo-2-fluorophenyl)-4-sulfanylideneimidazolidin-2-one is O=C1NC(=S)C(c2ccc(Br)cc2F)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-(4-bromo-2-fluorophenyl)-4-sulfanylideneimidazolidin-2-one?
The InChIKey is CVLWWSXQLNSNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN4OS/c17-8-1-3-10(11(18)5-8)14-15(24)21-16(23)22(14)9-2-4-12-13(6-9)20-7-19-12/h1-7,14H,(H,19,20)(H,21,23,24).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-(4-bromo-2-fluorophenyl)-4-sulfanylideneimidazolidin-2-one?
1-(3H-benzimidazol-5-yl)-5-(4-bromo-2-fluorophenyl)-4-sulfanylideneimidazolidin-2-one has a molecular weight of 405.25 g/mol, XLogP of 4.06, 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-bromo-2-fluorophenyl)-4-sulfanylideneimidazolidin-2-one is sourced from PubChem (CID 46181574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).