2-[[2-methyl-3-(2-methylpropylsulfanyl)phenyl]methylsulfanyl]-1H-benzimidazole

C19H22N2S2 — CID 10969942

IUPAC2-[[2-methyl-3-(2-methylpropylsulfanyl)phenyl]methylsulfanyl]-1H-benzimidazole
SMILESCc1c(CSc2nc3ccccc3[nH]2)cccc1SCC(C)C
InChIInChI=1S/C19H22N2S2/c1-13(2)11-22-18-10-6-7-15(14(18)3)12-23-19-20-16-8-4-5-9-17(16)21-19/h4-10,13H,11-12H2,1-3H3,(H,20,21)
InChIKeyRGQLQQIHOLKQLR-UHFFFAOYSA-N
MW342.53 g/mol
LogP5.91
Rot. Bonds6

About 2-[[2-methyl-3-(2-methylpropylsulfanyl)phenyl]methylsulfanyl]-1H-benzimidazole

2-[[2-methyl-3-(2-methylpropylsulfanyl)phenyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 10969942) has the molecular formula C19H22N2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is 2-[[2-methyl-3-(2-methylpropylsulfanyl)phenyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[2-methyl-3-(2-methylpropylsulfanyl)phenyl]methylsulfanyl]-1H-benzimidazole
PubChem CID10969942
Molecular FormulaC19H22N2S2
Molecular Weight342.53 g/mol
Exact Mass342.12
IUPAC Name2-[[2-methyl-3-(2-methylpropylsulfanyl)phenyl]methylsulfanyl]-1H-benzimidazole
SMILESCc1c(CSc2nc3ccccc3[nH]2)cccc1SCC(C)C
InChIInChI=1S/C19H22N2S2/c1-13(2)11-22-18-10-6-7-15(14(18)3)12-23-19-20-16-8-4-5-9-17(16)21-19/h4-10,13H,11-12H2,1-3H3,(H,20,21)
InChIKeyRGQLQQIHOLKQLR-UHFFFAOYSA-N
XLogP5.91
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-3-(2-methylpropylsulfanyl)phenyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[[2-methyl-3-(2-methylpropylsulfanyl)phenyl]methylsulfanyl]-1H-benzimidazole (CID 10969942) is 2-[[2-methyl-3-(2-methylpropylsulfanyl)phenyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[2-methyl-3-(2-methylpropylsulfanyl)phenyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[[2-methyl-3-(2-methylpropylsulfanyl)phenyl]methylsulfanyl]-1H-benzimidazole is Cc1c(CSc2nc3ccccc3[nH]2)cccc1SCC(C)C.
What is the InChIKey of 2-[[2-methyl-3-(2-methylpropylsulfanyl)phenyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is RGQLQQIHOLKQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S2/c1-13(2)11-22-18-10-6-7-15(14(18)3)12-23-19-20-16-8-4-5-9-17(16)21-19/h4-10,13H,11-12H2,1-3H3,(H,20,21).
What are the key properties of 2-[[2-methyl-3-(2-methylpropylsulfanyl)phenyl]methylsulfanyl]-1H-benzimidazole?
2-[[2-methyl-3-(2-methylpropylsulfanyl)phenyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 342.53 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-3-(2-methylpropylsulfanyl)phenyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 10969942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).