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

C13H15F3N2OS — CID 104763019

IUPAC3-(2-methoxy-2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESCOC(C)(C)Cn1c(=S)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H15F3N2OS/c1-12(2,19-3)7-18-10-5-4-8(13(14,15)16)6-9(10)17-11(18)20/h4-6H,7H2,1-3H3,(H,17,20)
InChIKeyTXBRRVUVUNSUKR-UHFFFAOYSA-N
MW304.34 g/mol
LogP4.14
Rot. Bonds3

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

3-(2-methoxy-2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione (PubChem CID 104763019) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-(2-methoxy-2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-methoxy-2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
PubChem CID104763019
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name3-(2-methoxy-2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESCOC(C)(C)Cn1c(=S)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H15F3N2OS/c1-12(2,19-3)7-18-10-5-4-8(13(14,15)16)6-9(10)17-11(18)20/h4-6H,7H2,1-3H3,(H,17,20)
InChIKeyTXBRRVUVUNSUKR-UHFFFAOYSA-N
XLogP4.14
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 54.14
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

3-(2,2-dimethylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501854
3-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501796
3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501794
3-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 82942367
3-(cyclobutylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501826
3-(cyclohexylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501831
3-[(2-methylcyclopentyl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 107419581
3-[(5-chlorothiophen-2-yl)methyl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501936
3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081886
6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 66066675
6-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659258
3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione
CID 103462818

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-methoxy-2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione (CID 104763019) is 3-(2-methoxy-2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-methoxy-2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-methoxy-2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione is COC(C)(C)Cn1c(=S)[nH]c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-(2-methoxy-2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The InChIKey is TXBRRVUVUNSUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2OS/c1-12(2,19-3)7-18-10-5-4-8(13(14,15)16)6-9(10)17-11(18)20/h4-6H,7H2,1-3H3,(H,17,20).
What are the key properties of 3-(2-methoxy-2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
3-(2-methoxy-2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione has a molecular weight of 304.34 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 104763019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).