3-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione

C15H19F3N2S — CID 115501929

IUPAC3-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESCC(C)CCC(C)n1c(=S)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H19F3N2S/c1-9(2)4-5-10(3)20-13-7-6-11(15(16,17)18)8-12(13)19-14(20)21/h6-10H,4-5H2,1-3H3,(H,19,21)
InChIKeyJKAZMJXXDMNEDF-UHFFFAOYSA-N
MW316.39 g/mol
LogP5.71
Rot. Bonds4

About 3-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione

3-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione (PubChem CID 115501929) has the molecular formula C15H19F3N2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 3-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
PubChem CID115501929
Molecular FormulaC15H19F3N2S
Molecular Weight316.39 g/mol
Exact Mass316.12
IUPAC Name3-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESCC(C)CCC(C)n1c(=S)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H19F3N2S/c1-9(2)4-5-10(3)20-13-7-6-11(15(16,17)18)8-12(13)19-14(20)21/h6-10H,4-5H2,1-3H3,(H,19,21)
InChIKeyJKAZMJXXDMNEDF-UHFFFAOYSA-N
XLogP5.71
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.39
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione (CID 115501929) is 3-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione is CC(C)CCC(C)n1c(=S)[nH]c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The InChIKey is JKAZMJXXDMNEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2S/c1-9(2)4-5-10(3)20-13-7-6-11(15(16,17)18)8-12(13)19-14(20)21/h6-10H,4-5H2,1-3H3,(H,19,21).
What are the key properties of 3-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
3-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione has a molecular weight of 316.39 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylhexan-2-yl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115501929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).