5-chloro-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione

C8H4ClF3N2S — CID 2731709

IUPAC5-chloro-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione
SMILESFC(F)(F)c1cc2[nH]c(=S)[nH]c2cc1Cl
InChIInChI=1S/C8H4ClF3N2S/c9-4-2-6-5(13-7(15)14-6)1-3(4)8(10,11)12/h1-2H,(H2,13,14,15)
InChIKeyLSFYTNIKUUQWGI-UHFFFAOYSA-N
MW252.65 g/mol
LogP3.90
Rot. Bonds

About 5-chloro-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione

5-chloro-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione (PubChem CID 2731709) has the molecular formula C8H4ClF3N2S and a molecular weight of 252.65 g/mol. Its IUPAC name is 5-chloro-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione
PubChem CID2731709
Molecular FormulaC8H4ClF3N2S
Molecular Weight252.65 g/mol
Exact Mass251.97
IUPAC Name5-chloro-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione
SMILESFC(F)(F)c1cc2[nH]c(=S)[nH]c2cc1Cl
InChIInChI=1S/C8H4ClF3N2S/c9-4-2-6-5(13-7(15)14-6)1-3(4)8(10,11)12/h1-2H,(H2,13,14,15)
InChIKeyLSFYTNIKUUQWGI-UHFFFAOYSA-N
XLogP3.90
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 53.90
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 5-chloro-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-chloro-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione (CID 2731709) is 5-chloro-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-chloro-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-chloro-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione is FC(F)(F)c1cc2[nH]c(=S)[nH]c2cc1Cl.
What is the InChIKey of 5-chloro-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is LSFYTNIKUUQWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3N2S/c9-4-2-6-5(13-7(15)14-6)1-3(4)8(10,11)12/h1-2H,(H2,13,14,15).
What are the key properties of 5-chloro-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione?
5-chloro-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 252.65 g/mol, XLogP of 3.90, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(trifluoromethyl)-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 2731709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).