2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole

C22H26Cl2N2S — CID 134084050

IUPAC2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole
SMILESCCCCCCn1c(-c2ccc(Cl)cc2Cl)nc2ccc(SCCC)cc21
InChIInChI=1S/C22H26Cl2N2S/c1-3-5-6-7-12-26-21-15-17(27-13-4-2)9-11-20(21)25-22(26)18-10-8-16(23)14-19(18)24/h8-11,14-15H,3-7,12-13H2,1-2H3
InChIKeyARACJYKSPDQDHG-UHFFFAOYSA-N
MW421.44 g/mol
LogP8.09
Rot. Bonds9

About 2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole

2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole (PubChem CID 134084050) has the molecular formula C22H26Cl2N2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole
PubChem CID134084050
Molecular FormulaC22H26Cl2N2S
Molecular Weight421.44 g/mol
Exact Mass420.12
IUPAC Name2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole
SMILESCCCCCCn1c(-c2ccc(Cl)cc2Cl)nc2ccc(SCCC)cc21
InChIInChI=1S/C22H26Cl2N2S/c1-3-5-6-7-12-26-21-15-17(27-13-4-2)9-11-20(21)25-22(26)18-10-8-16(23)14-19(18)24/h8-11,14-15H,3-7,12-13H2,1-2H3
InChIKeyARACJYKSPDQDHG-UHFFFAOYSA-N
XLogP8.09
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 58.09
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-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole
CID 134084052
1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole
CID 134084042
6-chloro-1-dodecyl-2-methylbenzimidazole
CID 139664986
2-(2,4-dichlorophenyl)-1-propylbenzimidazole
CID 16987669
4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile
CID 134083974
2-(2-chlorophenyl)-1-heptylbenzimidazole
CID 18878773
2-(2,4-dichlorophenyl)-1-[4-(4-ethylphenoxy)butyl]benzimidazole
CID 16987792
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole
CID 16987795
1-[(2-chlorophenyl)methyl]-2-methyl-6-propylsulfanylbenzimidazole
CID 134083749
2-(2,4-dichlorophenyl)-1-[3-(2,6-dimethylphenoxy)propyl]benzimidazole
CID 16987747
2-(2,5-difluorophenyl)-1-[(2-fluorophenyl)methyl]-6-propylsulfanylbenzimidazole
CID 134084039
3-butyl-2-(2,4-dichlorophenyl)imidazo[4,5-b]quinoxaline
CID 2038367

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole?
The IUPAC name of 2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole (CID 134084050) is 2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole?
The canonical SMILES for 2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole is CCCCCCn1c(-c2ccc(Cl)cc2Cl)nc2ccc(SCCC)cc21.
What is the InChIKey of 2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole?
The InChIKey is ARACJYKSPDQDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2S/c1-3-5-6-7-12-26-21-15-17(27-13-4-2)9-11-20(21)25-22(26)18-10-8-16(23)14-19(18)24/h8-11,14-15H,3-7,12-13H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole?
2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole has a molecular weight of 421.44 g/mol, XLogP of 8.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole is sourced from PubChem (CID 134084050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).