3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione

C12H13F3N2S — CID 115501794

IUPAC3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESCC(C)Cn1c(=S)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H13F3N2S/c1-7(2)6-17-10-4-3-8(12(13,14)15)5-9(10)16-11(17)18/h3-5,7H,6H2,1-2H3,(H,16,18)
InChIKeyZRPXHSRUSFSEHL-UHFFFAOYSA-N
MW274.31 g/mol
LogP4.37
Rot. Bonds2

About 3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione

3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione (PubChem CID 115501794) has the molecular formula C12H13F3N2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
PubChem CID115501794
Molecular FormulaC12H13F3N2S
Molecular Weight274.31 g/mol
Exact Mass274.08
IUPAC Name3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESCC(C)Cn1c(=S)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H13F3N2S/c1-7(2)6-17-10-4-3-8(12(13,14)15)5-9(10)16-11(17)18/h3-5,7H,6H2,1-2H3,(H,16,18)
InChIKeyZRPXHSRUSFSEHL-UHFFFAOYSA-N
XLogP4.37
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-dimethylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501854
3-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501796
3-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501929
3-(2-methoxy-2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 104763019
3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501826
3-[(5-chlorothiophen-2-yl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501936
3-(cyclohexylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501831
3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 82942367
3-[4-(dimethylamino)butan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501875
3-[(2-methylcyclopentyl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 107419581
6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
CID 102906761
3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081336

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione (CID 115501794) is 3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione is CC(C)Cn1c(=S)[nH]c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The InChIKey is ZRPXHSRUSFSEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2S/c1-7(2)6-17-10-4-3-8(12(13,14)15)5-9(10)16-11(17)18/h3-5,7H,6H2,1-2H3,(H,16,18).
What are the key properties of 3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione has a molecular weight of 274.31 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115501794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).