2-ethyl-6-methyl-1-(4-phenylsulfanylbutyl)benzimidazole

C20H24N2S — CID 134816032

IUPAC2-ethyl-6-methyl-1-(4-phenylsulfanylbutyl)benzimidazole
SMILESCCc1nc2ccc(C)cc2n1CCCCSc1ccccc1
InChIInChI=1S/C20H24N2S/c1-3-20-21-18-12-11-16(2)15-19(18)22(20)13-7-8-14-23-17-9-5-4-6-10-17/h4-6,9-12,15H,3,7-8,13-14H2,1-2H3
InChIKeyKLEYSUXLHWORJP-UHFFFAOYSA-N
MW324.49 g/mol
LogP5.48
Rot. Bonds7

About 2-ethyl-6-methyl-1-(4-phenylsulfanylbutyl)benzimidazole

2-ethyl-6-methyl-1-(4-phenylsulfanylbutyl)benzimidazole (PubChem CID 134816032) has the molecular formula C20H24N2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 2-ethyl-6-methyl-1-(4-phenylsulfanylbutyl)benzimidazole.

Molecular Properties

Compound Name2-ethyl-6-methyl-1-(4-phenylsulfanylbutyl)benzimidazole
PubChem CID134816032
Molecular FormulaC20H24N2S
Molecular Weight324.49 g/mol
Exact Mass324.17
IUPAC Name2-ethyl-6-methyl-1-(4-phenylsulfanylbutyl)benzimidazole
SMILESCCc1nc2ccc(C)cc2n1CCCCSc1ccccc1
InChIInChI=1S/C20H24N2S/c1-3-20-21-18-12-11-16(2)15-19(18)22(20)13-7-8-14-23-17-9-5-4-6-10-17/h4-6,9-12,15H,3,7-8,13-14H2,1-2H3
InChIKeyKLEYSUXLHWORJP-UHFFFAOYSA-N
XLogP5.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.49
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2',6'-difluorophenyl)-1H,3H-thiazolo(3,4-a)benzimidazole
CID 122665
5-(2-Benzothiazolyl)-3-ethyl-2-[2-(methylphenylamino)ethenyl]-1-phenyl-1H-benzimidazolium iodide
CID 5719375
5,6-dimethyl-1-((4-methylphenyl)methyl)-1H-1,3-benzodiazole
CID 962387
Stk857277
CID 950737
1-Benzyl-2-phenylbenzimidazole
CID 1221687
1-Benzyl-2-methylbenzimidazole
CID 759305
2-Cyclohexyl-1-methylbenzimidazole
CID 2991075
1-methyl-2-(2-phenylvinyl)-1H-benzimidazole
CID 5708370
1,2-dibenzyl-1H-1,3-benzodiazole
CID 1350539
E6Clv6G2RR
CID 16750138
1-(2,6-Difluorobenzyl)-2-(2,6-difluorophenyl)-4-methyl-1h-benzimidazole
CID 468848
1-(2,6-Difluorobenzyl)-2-(2,6-difluorophenyl)-4-ethylbenzimidazole
CID 492674

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-methyl-1-(4-phenylsulfanylbutyl)benzimidazole?
The IUPAC name of 2-ethyl-6-methyl-1-(4-phenylsulfanylbutyl)benzimidazole (CID 134816032) is 2-ethyl-6-methyl-1-(4-phenylsulfanylbutyl)benzimidazole.
What is the SMILES notation for 2-ethyl-6-methyl-1-(4-phenylsulfanylbutyl)benzimidazole?
The canonical SMILES for 2-ethyl-6-methyl-1-(4-phenylsulfanylbutyl)benzimidazole is CCc1nc2ccc(C)cc2n1CCCCSc1ccccc1.
What is the InChIKey of 2-ethyl-6-methyl-1-(4-phenylsulfanylbutyl)benzimidazole?
The InChIKey is KLEYSUXLHWORJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2S/c1-3-20-21-18-12-11-16(2)15-19(18)22(20)13-7-8-14-23-17-9-5-4-6-10-17/h4-6,9-12,15H,3,7-8,13-14H2,1-2H3.
What are the key properties of 2-ethyl-6-methyl-1-(4-phenylsulfanylbutyl)benzimidazole?
2-ethyl-6-methyl-1-(4-phenylsulfanylbutyl)benzimidazole has a molecular weight of 324.49 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-methyl-1-(4-phenylsulfanylbutyl)benzimidazole is sourced from PubChem (CID 134816032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).