1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole

C20H22N4S2 — CID 159358672

IUPAC1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole
SMILESc1ccc2c(c1)ncn2CCCSSCCCn1cnc2ccccc21
InChIInChI=1S/C20H22N4S2/c1-3-9-19-17(7-1)21-15-23(19)11-5-13-25-26-14-6-12-24-16-22-18-8-2-4-10-20(18)24/h1-4,7-10,15-16H,5-6,11-14H2
InChIKeyLIGCPXWOPAAKHO-UHFFFAOYSA-N
MW382.56 g/mol
LogP5.25
Rot. Bonds9

About 1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole

1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole (PubChem CID 159358672) has the molecular formula C20H22N4S2 and a molecular weight of 382.56 g/mol. Its IUPAC name is 1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole.

Molecular Properties

Compound Name1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole
PubChem CID159358672
Molecular FormulaC20H22N4S2
Molecular Weight382.56 g/mol
Exact Mass382.13
IUPAC Name1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole
SMILESc1ccc2c(c1)ncn2CCCSSCCCn1cnc2ccccc21
InChIInChI=1S/C20H22N4S2/c1-3-9-19-17(7-1)21-15-23(19)11-5-13-25-26-14-6-12-24-16-22-18-8-2-4-10-20(18)24/h1-4,7-10,15-16H,5-6,11-14H2
InChIKeyLIGCPXWOPAAKHO-UHFFFAOYSA-N
XLogP5.25
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-ethylsulfanylpropyl)benzimidazole
CID 115650886
1-[3-(4-chlorophenyl)sulfanylpropyl]benzimidazole
CID 2966362
bis(1-butylbenzimidazole);ethane
CID 142164287
1-(6-chlorohexyl)benzimidazole
CID 62228178
3-(benzimidazol-1-yl)propyl-trichlorosilane
CID 59630441
1-(18-phenyloctadecyl)benzimidazole
CID 67925718
3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate
CID 134202281
1-[2-[2-(benzimidazol-1-yl)ethoxy]ethyl]benzimidazole
CID 5190432
1-[2-[2-[2-(benzimidazol-1-yl)ethoxy]ethoxy]ethyl]benzimidazole
CID 2871878
6-(benzimidazol-1-yl)hexane-1-sulfonic acid
CID 18415223
1-(2-phenylethyl)benzimidazole;hydrochloride
CID 54604941
1-[(E)-pent-3-enyl]benzimidazole
CID 135077117

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole?
The IUPAC name of 1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole (CID 159358672) is 1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole.
What is the SMILES notation for 1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole?
The canonical SMILES for 1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole is c1ccc2c(c1)ncn2CCCSSCCCn1cnc2ccccc21.
What is the InChIKey of 1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole?
The InChIKey is LIGCPXWOPAAKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S2/c1-3-9-19-17(7-1)21-15-23(19)11-5-13-25-26-14-6-12-24-16-22-18-8-2-4-10-20(18)24/h1-4,7-10,15-16H,5-6,11-14H2.
What are the key properties of 1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole?
1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole has a molecular weight of 382.56 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole is sourced from PubChem (CID 159358672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).