2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole

C27H30N2S — CID 134084001

IUPAC2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole
SMILESCCCSc1ccc2nc(CCc3ccccc3)n(CCCc3ccccc3)c2c1
InChIInChI=1S/C27H30N2S/c1-2-20-30-24-16-17-25-26(21-24)29(19-9-14-22-10-5-3-6-11-22)27(28-25)18-15-23-12-7-4-8-13-23/h3-8,10-13,16-17,21H,2,9,14-15,18-20H2,1H3
InChIKeyXDMGRUBDUJBYNF-UHFFFAOYSA-N
MW414.62 g/mol
LogP6.96
Rot. Bonds10

About 2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole

2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole (PubChem CID 134084001) has the molecular formula C27H30N2S and a molecular weight of 414.62 g/mol. Its IUPAC name is 2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole.

Molecular Properties

Compound Name2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole
PubChem CID134084001
Molecular FormulaC27H30N2S
Molecular Weight414.62 g/mol
Exact Mass414.21
IUPAC Name2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole
SMILESCCCSc1ccc2nc(CCc3ccccc3)n(CCCc3ccccc3)c2c1
InChIInChI=1S/C27H30N2S/c1-2-20-30-24-16-17-25-26(21-24)29(19-9-14-22-10-5-3-6-11-22)27(28-25)18-15-23-12-7-4-8-13-23/h3-8,10-13,16-17,21H,2,9,14-15,18-20H2,1H3
InChIKeyXDMGRUBDUJBYNF-UHFFFAOYSA-N
XLogP6.96
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.62
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopentyl-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole
CID 134084004
2-(2-phenylethyl)-1-propylbenzimidazole
CID 969694
1-hexyl-2-(4-phenylphenyl)-6-propylsulfanylbenzimidazole
CID 134084042
N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 134084402
1-hexyl-2-(2-methylphenyl)-6-propylsulfanylbenzimidazole
CID 134084052
1-(1,3-benzodioxol-5-yl)-N-[(1-butyl-6-propylsulfanylbenzimidazol-2-yl)methyl]methanamine
CID 134084404
1-[(2-chlorophenyl)methyl]-2-methyl-6-propylsulfanylbenzimidazole
CID 134083749
6-butoxy-1-butyl-2-[2-[4-[4-(4-methylphenyl)butoxy]phenyl]ethyl]benzimidazole
CID 67095641
1-(4-chlorophenyl)-N-[[1-[(3-chlorophenyl)methyl]-6-propylsulfanylbenzimidazol-2-yl]methyl]methanamine
CID 134084440
1-benzyl-6-methoxy-2-(2-phenylethyl)benzimidazole
CID 134083782
2-(2,4-dichlorophenyl)-1-hexyl-6-propylsulfanylbenzimidazole
CID 134084050
1-[2-(2,4-dimethylphenoxy)ethyl]-2-(2-phenylethyl)benzimidazole
CID 16999468

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole?
The IUPAC name of 2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole (CID 134084001) is 2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole.
What is the SMILES notation for 2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole?
The canonical SMILES for 2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole is CCCSc1ccc2nc(CCc3ccccc3)n(CCCc3ccccc3)c2c1.
What is the InChIKey of 2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole?
The InChIKey is XDMGRUBDUJBYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2S/c1-2-20-30-24-16-17-25-26(21-24)29(19-9-14-22-10-5-3-6-11-22)27(28-25)18-15-23-12-7-4-8-13-23/h3-8,10-13,16-17,21H,2,9,14-15,18-20H2,1H3.
What are the key properties of 2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole?
2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole has a molecular weight of 414.62 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-1-(3-phenylpropyl)-6-propylsulfanylbenzimidazole is sourced from PubChem (CID 134084001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).