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

C15H15F3N2S — CID 115501868

IUPAC3-(dicyclopropylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESFC(F)(F)c1ccc2c(c1)[nH]c(=S)n2C(C1CC1)C1CC1
InChIInChI=1S/C15H15F3N2S/c16-15(17,18)10-5-6-12-11(7-10)19-14(21)20(12)13(8-1-2-8)9-3-4-9/h5-9,13H,1-4H2,(H,19,21)
InChIKeyOUNPIFTXLRDOOG-UHFFFAOYSA-N
MW312.36 g/mol
LogP5.08
Rot. Bonds3

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

3-(dicyclopropylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione (PubChem CID 115501868) has the molecular formula C15H15F3N2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 3-(dicyclopropylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(dicyclopropylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
PubChem CID115501868
Molecular FormulaC15H15F3N2S
Molecular Weight312.36 g/mol
Exact Mass312.09
IUPAC Name3-(dicyclopropylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESFC(F)(F)c1ccc2c(c1)[nH]c(=S)n2C(C1CC1)C1CC1
InChIInChI=1S/C15H15F3N2S/c16-15(17,18)10-5-6-12-11(7-10)19-14(21)20(12)13(8-1-2-8)9-3-4-9/h5-9,13H,1-4H2,(H,19,21)
InChIKeyOUNPIFTXLRDOOG-UHFFFAOYSA-N
XLogP5.08
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.36
LogP ≤ 55.08
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-(dicyclopropylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(dicyclopropylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione (CID 115501868) is 3-(dicyclopropylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(dicyclopropylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(dicyclopropylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione is FC(F)(F)c1ccc2c(c1)[nH]c(=S)n2C(C1CC1)C1CC1.
What is the InChIKey of 3-(dicyclopropylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The InChIKey is OUNPIFTXLRDOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2S/c16-15(17,18)10-5-6-12-11(7-10)19-14(21)20(12)13(8-1-2-8)9-3-4-9/h5-9,13H,1-4H2,(H,19,21).
What are the key properties of 3-(dicyclopropylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
3-(dicyclopropylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione has a molecular weight of 312.36 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dicyclopropylmethyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115501868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).