1-[(2,5-dimethylphenyl)methyl]-2-phenylsulfanylbenzimidazole

C22H20N2S — CID 90026832

IUPAC1-[(2,5-dimethylphenyl)methyl]-2-phenylsulfanylbenzimidazole
SMILESCc1ccc(C)c(Cn2c(Sc3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C22H20N2S/c1-16-12-13-17(2)18(14-16)15-24-21-11-7-6-10-20(21)23-22(24)25-19-8-4-3-5-9-19/h3-14H,15H2,1-2H3
InChIKeyBGLMDCYMTYTRPF-UHFFFAOYSA-N
MW344.48 g/mol
LogP5.85
Rot. Bonds4

About 1-[(2,5-dimethylphenyl)methyl]-2-phenylsulfanylbenzimidazole

1-[(2,5-dimethylphenyl)methyl]-2-phenylsulfanylbenzimidazole (PubChem CID 90026832) has the molecular formula C22H20N2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-2-phenylsulfanylbenzimidazole.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-2-phenylsulfanylbenzimidazole
PubChem CID90026832
Molecular FormulaC22H20N2S
Molecular Weight344.48 g/mol
Exact Mass344.13
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-2-phenylsulfanylbenzimidazole
SMILESCc1ccc(C)c(Cn2c(Sc3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C22H20N2S/c1-16-12-13-17(2)18(14-16)15-24-21-11-7-6-10-20(21)23-22(24)25-19-8-4-3-5-9-19/h3-14H,15H2,1-2H3
InChIKeyBGLMDCYMTYTRPF-UHFFFAOYSA-N
XLogP5.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.48
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,5-dimethylphenyl)methyl]-2-ethylbenzimidazole
CID 962442
2-cyclopropyl-1-[(2,5-dimethylphenyl)methyl]benzimidazole
CID 18878588
2-(3-chlorophenyl)-1-[(2,5-dimethylphenyl)methyl]benzimidazole
CID 17001968
2-[(2-chlorophenyl)methyl]-1-[(2,5-dimethylphenyl)methyl]benzimidazole
CID 16995673
9-[(2,5-dimethylphenyl)methyl]carbazole
CID 174908792
(4R)-4-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
CID 25345248
N-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylpropanamide
CID 16970447
N-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]-2-phenoxyacetamide
CID 4753702
N-[(1S)-1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]-2-methoxyacetamide
CID 7025717
2-methylsulfanyl-1-[[2,4,6-trimethyl-3-[(2-methylsulfanylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole
CID 102098034
1-[(2,5-dimethylphenyl)methyl]benzimidazole
CID 830340
N-[1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 3336029

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-2-phenylsulfanylbenzimidazole?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-2-phenylsulfanylbenzimidazole (CID 90026832) is 1-[(2,5-dimethylphenyl)methyl]-2-phenylsulfanylbenzimidazole.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-2-phenylsulfanylbenzimidazole?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-2-phenylsulfanylbenzimidazole is Cc1ccc(C)c(Cn2c(Sc3ccccc3)nc3ccccc32)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-2-phenylsulfanylbenzimidazole?
The InChIKey is BGLMDCYMTYTRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2S/c1-16-12-13-17(2)18(14-16)15-24-21-11-7-6-10-20(21)23-22(24)25-19-8-4-3-5-9-19/h3-14H,15H2,1-2H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-2-phenylsulfanylbenzimidazole?
1-[(2,5-dimethylphenyl)methyl]-2-phenylsulfanylbenzimidazole has a molecular weight of 344.48 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-2-phenylsulfanylbenzimidazole is sourced from PubChem (CID 90026832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).