4-bromo-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione

C8H4BrF3N2S — CID 2736428

IUPAC4-bromo-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione
SMILESFC(F)(F)c1cc(Br)c2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C8H4BrF3N2S/c9-4-1-3(8(10,11)12)2-5-6(4)14-7(15)13-5/h1-2H,(H2,13,14,15)
InChIKeyXUDUCQCVVBSDGY-UHFFFAOYSA-N
MW297.10 g/mol
LogP4.01
Rot. Bonds

About 4-bromo-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione

4-bromo-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione (PubChem CID 2736428) has the molecular formula C8H4BrF3N2S and a molecular weight of 297.10 g/mol. Its IUPAC name is 4-bromo-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name4-bromo-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione
PubChem CID2736428
Molecular FormulaC8H4BrF3N2S
Molecular Weight297.10 g/mol
Exact Mass295.92
IUPAC Name4-bromo-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione
SMILESFC(F)(F)c1cc(Br)c2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C8H4BrF3N2S/c9-4-1-3(8(10,11)12)2-5-6(4)14-7(15)13-5/h1-2H,(H2,13,14,15)
InChIKeyXUDUCQCVVBSDGY-UHFFFAOYSA-N
XLogP4.01
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 4-bromo-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 4-bromo-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione (CID 2736428) is 4-bromo-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 4-bromo-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 4-bromo-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione is FC(F)(F)c1cc(Br)c2[nH]c(=S)[nH]c2c1.
What is the InChIKey of 4-bromo-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is XUDUCQCVVBSDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3N2S/c9-4-1-3(8(10,11)12)2-5-6(4)14-7(15)13-5/h1-2H,(H2,13,14,15).
What are the key properties of 4-bromo-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione?
4-bromo-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 297.10 g/mol, XLogP of 4.01, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 2736428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).