3-[(5-chlorothiophen-2-yl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione

C13H8ClF3N2S2 — CID 115501936

IUPAC3-[(5-chlorothiophen-2-yl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESFC(F)(F)c1ccc2c(c1)[nH]c(=S)n2Cc1ccc(Cl)s1
InChIInChI=1S/C13H8ClF3N2S2/c14-11-4-2-8(21-11)6-19-10-3-1-7(13(15,16)17)5-9(10)18-12(19)20/h1-5H,6H2,(H,18,20)
InChIKeyIXUTWOTZUCBJGY-UHFFFAOYSA-N
MW348.80 g/mol
LogP5.48
Rot. Bonds2

About 3-[(5-chlorothiophen-2-yl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione

3-[(5-chlorothiophen-2-yl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione (PubChem CID 115501936) has the molecular formula C13H8ClF3N2S2 and a molecular weight of 348.80 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione
PubChem CID115501936
Molecular FormulaC13H8ClF3N2S2
Molecular Weight348.80 g/mol
Exact Mass347.98
IUPAC Name3-[(5-chlorothiophen-2-yl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESFC(F)(F)c1ccc2c(c1)[nH]c(=S)n2Cc1ccc(Cl)s1
InChIInChI=1S/C13H8ClF3N2S2/c14-11-4-2-8(21-11)6-19-10-3-1-7(13(15,16)17)5-9(10)18-12(19)20/h1-5H,6H2,(H,18,20)
InChIKeyIXUTWOTZUCBJGY-UHFFFAOYSA-N
XLogP5.48
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.80
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 66076922
3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501794
3-(2,2-dimethylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501854
3-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501796
3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501826
3-(2-methoxy-2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 104763019
7-chloro-3-[(5-chlorothiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 104836506
3-(cyclohexylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501831
3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 82942367
5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737748
3-[(2-methylcyclopentyl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 107419581
6-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659258

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione (CID 115501936) is 3-[(5-chlorothiophen-2-yl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione is FC(F)(F)c1ccc2c(c1)[nH]c(=S)n2Cc1ccc(Cl)s1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The InChIKey is IXUTWOTZUCBJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2S2/c14-11-4-2-8(21-11)6-19-10-3-1-7(13(15,16)17)5-9(10)18-12(19)20/h1-5H,6H2,(H,18,20).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
3-[(5-chlorothiophen-2-yl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione has a molecular weight of 348.80 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115501936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).