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

C11H11F3N2S — CID 115501796

IUPAC3-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESCCCn1c(=S)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H11F3N2S/c1-2-5-16-9-4-3-7(11(12,13)14)6-8(9)15-10(16)17/h3-4,6H,2,5H2,1H3,(H,15,17)
InChIKeyMJWABYOSVZAOSF-UHFFFAOYSA-N
MW260.28 g/mol
LogP4.13
Rot. Bonds2

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

3-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione (PubChem CID 115501796) has the molecular formula C11H11F3N2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 3-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione
PubChem CID115501796
Molecular FormulaC11H11F3N2S
Molecular Weight260.28 g/mol
Exact Mass260.06
IUPAC Name3-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESCCCn1c(=S)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H11F3N2S/c1-2-5-16-9-4-3-7(11(12,13)14)6-8(9)15-10(16)17/h3-4,6H,2,5H2,1H3,(H,15,17)
InChIKeyMJWABYOSVZAOSF-UHFFFAOYSA-N
XLogP4.13
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 54.13
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-(3-propoxypropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 82942367
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-(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-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501929
3-(dicyclopropylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501868
3-[4-(dimethylamino)butan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501875
3-hexyl-6-iodo-1H-benzimidazole-2-thione
CID 66081531

Frequently Asked Questions

What is the IUPAC name of 3-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione (CID 115501796) is 3-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione is CCCn1c(=S)[nH]c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The InChIKey is MJWABYOSVZAOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2S/c1-2-5-16-9-4-3-7(11(12,13)14)6-8(9)15-10(16)17/h3-4,6H,2,5H2,1H3,(H,15,17).
What are the key properties of 3-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
3-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione has a molecular weight of 260.28 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115501796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).