1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole

C23H30N2S — CID 134084052

IUPAC1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole
SMILESCCCCCCn1c(-c2ccccc2C)nc2ccc(SCCC)cc21
InChIInChI=1S/C23H30N2S/c1-4-6-7-10-15-25-22-17-19(26-16-5-2)13-14-21(22)24-23(25)20-12-9-8-11-18(20)3/h8-9,11-14,17H,4-7,10,15-16H2,1-3H3
InChIKeyZGISAWNRGWVEFJ-UHFFFAOYSA-N
MW366.57 g/mol
LogP7.09
Rot. Bonds9

About 1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole

1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole (PubChem CID 134084052) has the molecular formula C23H30N2S and a molecular weight of 366.57 g/mol. Its IUPAC name is 1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole.

Molecular Properties

Compound Name1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole
PubChem CID134084052
Molecular FormulaC23H30N2S
Molecular Weight366.57 g/mol
Exact Mass366.21
IUPAC Name1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole
SMILESCCCCCCn1c(-c2ccccc2C)nc2ccc(SCCC)cc21
InChIInChI=1S/C23H30N2S/c1-4-6-7-10-15-25-22-17-19(26-16-5-2)13-14-21(22)24-23(25)20-12-9-8-11-18(20)3/h8-9,11-14,17H,4-7,10,15-16H2,1-3H3
InChIKeyZGISAWNRGWVEFJ-UHFFFAOYSA-N
XLogP7.09
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
LogP ≤ 57.09
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-(4-phenylphenyl)-6-propylsulfanylbenzimidazole
CID 134084042
2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole
CID 134084050
1-dodecyl-2-(2-methylphenyl)benzimidazole
CID 17000610
4-(1-butyl-6-propylsulfanylbenzimidazol-2-yl)benzonitrile
CID 134083974
2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole
CID 134084001
2-(2-chlorophenyl)-1-heptylbenzimidazole
CID 18878773
2-(2,5-difluorophenyl)-1-[(2-fluorophenyl)methyl]-6-propylsulfanylbenzimidazole
CID 134084039
2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
CID 102531556
2-cyclopentyl-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole
CID 134084004
1-[(2-chlorophenyl)methyl]-2-methyl-6-propylsulfanylbenzimidazole
CID 134083749
1-[4-(4-methoxyphenoxy)butyl]-2-(2-methylphenyl)benzimidazole
CID 17000704
1-(cyclopropylmethyl)-2-methyl-6-propylsulfanylbenzimidazole
CID 134083751

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole?
The IUPAC name of 1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole (CID 134084052) is 1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole.
What is the SMILES notation for 1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole?
The canonical SMILES for 1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole is CCCCCCn1c(-c2ccccc2C)nc2ccc(SCCC)cc21.
What is the InChIKey of 1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole?
The InChIKey is ZGISAWNRGWVEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2S/c1-4-6-7-10-15-25-22-17-19(26-16-5-2)13-14-21(22)24-23(25)20-12-9-8-11-18(20)3/h8-9,11-14,17H,4-7,10,15-16H2,1-3H3.
What are the key properties of 1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole?
1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole has a molecular weight of 366.57 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole is sourced from PubChem (CID 134084052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).