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

C11H11F3N2S — CID 2747503

IUPAC3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESCC(C)n1c(=S)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H11F3N2S/c1-6(2)16-9-4-3-7(11(12,13)14)5-8(9)15-10(16)17/h3-6H,1-2H3,(H,15,17)
InChIKeyUGSVUZQFISKBES-UHFFFAOYSA-N
MW260.28 g/mol
LogP4.30
Rot. Bonds1

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

3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole-2-thione (PubChem CID 2747503) has the molecular formula C11H11F3N2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole-2-thione
PubChem CID2747503
Molecular FormulaC11H11F3N2S
Molecular Weight260.28 g/mol
Exact Mass260.06
IUPAC Name3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole-2-thione
SMILESCC(C)n1c(=S)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H11F3N2S/c1-6(2)16-9-4-3-7(11(12,13)14)5-8(9)15-10(16)17/h3-6H,1-2H3,(H,15,17)
InChIKeyUGSVUZQFISKBES-UHFFFAOYSA-N
XLogP4.30
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 54.30
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-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole-2-thione (CID 2747503) is 3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole-2-thione is CC(C)n1c(=S)[nH]c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
The InChIKey is UGSVUZQFISKBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2S/c1-6(2)16-9-4-3-7(11(12,13)14)5-8(9)15-10(16)17/h3-6H,1-2H3,(H,15,17).
What are the key properties of 3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole-2-thione?
3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole-2-thione has a molecular weight of 260.28 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-6-(trifluoromethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 2747503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).