2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole

C19H20N4S — CID 20685286

IUPAC2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(CCCCCSc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C19H20N4S/c1(2-12-18-20-14-8-3-4-9-15(14)21-18)7-13-24-19-22-16-10-5-6-11-17(16)23-19/h3-6,8-11H,1-2,7,12-13H2,(H,20,21)(H,22,23)
InChIKeyDERPKLQSKZWSGK-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.94
Rot. Bonds7

About 2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole

2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole (PubChem CID 20685286) has the molecular formula C19H20N4S and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole
PubChem CID20685286
Molecular FormulaC19H20N4S
Molecular Weight336.46 g/mol
Exact Mass336.14
IUPAC Name2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(CCCCCSc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C19H20N4S/c1(2-12-18-20-14-8-3-4-9-15(14)21-18)7-13-24-19-22-16-10-5-6-11-17(16)23-19/h3-6,8-11H,1-2,7,12-13H2,(H,20,21)(H,22,23)
InChIKeyDERPKLQSKZWSGK-UHFFFAOYSA-N
XLogP4.94
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole
CID 14761294
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599
2-(2-phenylethylsulfanyl)-1H-benzimidazole;hydrobromide
CID 134106203
3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 61386461
2-docosyl-1H-benzimidazole
CID 141189761
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
2-(10-phenyldecyl)-1H-benzimidazole
CID 53277780

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole (CID 20685286) is 2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole is c1ccc2[nH]c(CCCCCSc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of 2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole?
The InChIKey is DERPKLQSKZWSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S/c1(2-12-18-20-14-8-3-4-9-15(14)21-18)7-13-24-19-22-16-10-5-6-11-17(16)23-19/h3-6,8-11H,1-2,7,12-13H2,(H,20,21)(H,22,23).
What are the key properties of 2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole?
2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole has a molecular weight of 336.46 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 20685286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).