2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole

C16H16N2S — CID 899259

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
SMILESCc1ccc(C)c(CSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C16H16N2S/c1-11-7-8-12(2)13(9-11)10-19-16-17-14-5-3-4-6-15(14)18-16/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyIXFISWKOKSTFCO-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.47
Rot. Bonds3

About 2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole

2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole (PubChem CID 899259) has the molecular formula C16H16N2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
PubChem CID899259
Molecular FormulaC16H16N2S
Molecular Weight268.38 g/mol
Exact Mass268.10
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
SMILESCc1ccc(C)c(CSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C16H16N2S/c1-11-7-8-12(2)13(9-11)10-19-16-17-14-5-3-4-6-15(14)18-16/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyIXFISWKOKSTFCO-UHFFFAOYSA-N
XLogP4.47
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,5-dimethylphenyl)methylsulfanyl]-3H-imidazo[4,5-c]pyridine
CID 20890494
2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
2-[(2,5-dimethylphenyl)methyl]-1H-benzimidazole
CID 62537868
2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752044
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanone
CID 853110
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 28914466
2-[(2,4-dibromophenyl)methylsulfanyl]-1H-benzimidazole;hydrobromide
CID 45135788
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline
CID 62585041
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 7756067
4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 539647
2-[(2,3-difluorophenyl)methylsulfanyl]-1H-benzimidazole
CID 40739070
2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1H-benzimidazole
CID 11573605

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole (CID 899259) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole is Cc1ccc(C)c(CSc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is IXFISWKOKSTFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-11-7-8-12(2)13(9-11)10-19-16-17-14-5-3-4-6-15(14)18-16/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole?
2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 268.38 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 899259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).