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

C13H13F3N2S — CID 115501826

IUPAC3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESFC(F)(F)c1ccc2c(c1)[nH]c(=S)n2CC1CCC1
InChIInChI=1S/C13H13F3N2S/c14-13(15,16)9-4-5-11-10(6-9)17-12(19)18(11)7-8-2-1-3-8/h4-6,8H,1-3,7H2,(H,17,19)
InChIKeyDJUKCDXLHXIBDA-UHFFFAOYSA-N
MW286.32 g/mol
LogP4.52
Rot. Bonds2

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

3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione (PubChem CID 115501826) has the molecular formula C13H13F3N2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
PubChem CID115501826
Molecular FormulaC13H13F3N2S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC Name3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESFC(F)(F)c1ccc2c(c1)[nH]c(=S)n2CC1CCC1
InChIInChI=1S/C13H13F3N2S/c14-13(15,16)9-4-5-11-10(6-9)17-12(19)18(11)7-8-2-1-3-8/h4-6,8H,1-3,7H2,(H,17,19)
InChIKeyDJUKCDXLHXIBDA-UHFFFAOYSA-N
XLogP4.52
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 54.52
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-(cyclohexylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501831
3-[(2-methylcyclopentyl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 107419581
3-(2,2-dimethylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501854
3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43659824
3-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501796
3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207111
3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501794
3-(2-methoxy-2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 104763019
3-(dicyclopropylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501868
3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 82942367
5-bromo-3-(cyclopentylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737501
6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione
CID 113487852

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione (CID 115501826) is 3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione is FC(F)(F)c1ccc2c(c1)[nH]c(=S)n2CC1CCC1.
What is the InChIKey of 3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The InChIKey is DJUKCDXLHXIBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S/c14-13(15,16)9-4-5-11-10(6-9)17-12(19)18(11)7-8-2-1-3-8/h4-6,8H,1-3,7H2,(H,17,19).
What are the key properties of 3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione has a molecular weight of 286.32 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115501826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).