2-benzylsulfanyl-1-(2-phenylethyl)-5-(trifluoromethyl)benzimidazole

C23H19F3N2S — CID 2725768

IUPAC2-benzylsulfanyl-1-(2-phenylethyl)-5-(trifluoromethyl)benzimidazole
SMILESFC(F)(F)c1ccc2c(c1)nc(SCc1ccccc1)n2CCc1ccccc1
InChIInChI=1S/C23H19F3N2S/c24-23(25,26)19-11-12-21-20(15-19)27-22(29-16-18-9-5-2-6-10-18)28(21)14-13-17-7-3-1-4-8-17/h1-12,15H,13-14,16H2
InChIKeyCEJBTHKJTUSYFP-UHFFFAOYSA-N
MW412.48 g/mol
LogP6.59
Rot. Bonds6

About 2-benzylsulfanyl-1-(2-phenylethyl)-5-(trifluoromethyl)benzimidazole

2-benzylsulfanyl-1-(2-phenylethyl)-5-(trifluoromethyl)benzimidazole (PubChem CID 2725768) has the molecular formula C23H19F3N2S and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-(2-phenylethyl)-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name2-benzylsulfanyl-1-(2-phenylethyl)-5-(trifluoromethyl)benzimidazole
PubChem CID2725768
Molecular FormulaC23H19F3N2S
Molecular Weight412.48 g/mol
Exact Mass412.12
IUPAC Name2-benzylsulfanyl-1-(2-phenylethyl)-5-(trifluoromethyl)benzimidazole
SMILESFC(F)(F)c1ccc2c(c1)nc(SCc1ccccc1)n2CCc1ccccc1
InChIInChI=1S/C23H19F3N2S/c24-23(25,26)19-11-12-21-20(15-19)27-22(29-16-18-9-5-2-6-10-18)28(21)14-13-17-7-3-1-4-8-17/h1-12,15H,13-14,16H2
InChIKeyCEJBTHKJTUSYFP-UHFFFAOYSA-N
XLogP6.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-(2-phenylethyl)-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 2-benzylsulfanyl-1-(2-phenylethyl)-5-(trifluoromethyl)benzimidazole (CID 2725768) is 2-benzylsulfanyl-1-(2-phenylethyl)-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 2-benzylsulfanyl-1-(2-phenylethyl)-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 2-benzylsulfanyl-1-(2-phenylethyl)-5-(trifluoromethyl)benzimidazole is FC(F)(F)c1ccc2c(c1)nc(SCc1ccccc1)n2CCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-1-(2-phenylethyl)-5-(trifluoromethyl)benzimidazole?
The InChIKey is CEJBTHKJTUSYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2S/c24-23(25,26)19-11-12-21-20(15-19)27-22(29-16-18-9-5-2-6-10-18)28(21)14-13-17-7-3-1-4-8-17/h1-12,15H,13-14,16H2.
What are the key properties of 2-benzylsulfanyl-1-(2-phenylethyl)-5-(trifluoromethyl)benzimidazole?
2-benzylsulfanyl-1-(2-phenylethyl)-5-(trifluoromethyl)benzimidazole has a molecular weight of 412.48 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-(2-phenylethyl)-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 2725768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).