6-methyl-2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-benzimidazole

C22H22N2OS — CID 18879565

IUPAC6-methyl-2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-benzimidazole
SMILESCc1ccc2nc(SCCCCOc3ccc4ccccc4c3)[nH]c2c1
InChIInChI=1S/C22H22N2OS/c1-16-8-11-20-21(14-16)24-22(23-20)26-13-5-4-12-25-19-10-9-17-6-2-3-7-18(17)15-19/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,23,24)
InChIKeyYOBXPTXNVDPOIM-UHFFFAOYSA-N
MW362.50 g/mol
LogP5.98
Rot. Bonds7

About 6-methyl-2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-benzimidazole

6-methyl-2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-benzimidazole (PubChem CID 18879565) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 6-methyl-2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-methyl-2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-benzimidazole
PubChem CID18879565
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Name6-methyl-2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-benzimidazole
SMILESCc1ccc2nc(SCCCCOc3ccc4ccccc4c3)[nH]c2c1
InChIInChI=1S/C22H22N2OS/c1-16-8-11-20-21(14-16)24-22(23-20)26-13-5-4-12-25-19-10-9-17-6-2-3-7-18(17)15-19/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,23,24)
InChIKeyYOBXPTXNVDPOIM-UHFFFAOYSA-N
XLogP5.98
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.50
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(2-naphthalen-2-yloxyethylsulfanyl)-1H-benzimidazole
CID 18879551
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
6-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-benzimidazole
CID 5074084
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
N-ethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]hexan-3-amine
CID 106808357
6-ethoxy-2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 23739518
N,N-dimethyl-2-[(2-propylsulfanyl-3H-benzimidazol-5-yl)oxy]ethanamine
CID 70810022
2-ethoxy-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]ethanamine
CID 55126749
N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine
CID 62876454
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-benzimidazole?
The IUPAC name of 6-methyl-2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-benzimidazole (CID 18879565) is 6-methyl-2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-benzimidazole.
What is the SMILES notation for 6-methyl-2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-benzimidazole?
The canonical SMILES for 6-methyl-2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-benzimidazole is Cc1ccc2nc(SCCCCOc3ccc4ccccc4c3)[nH]c2c1.
What is the InChIKey of 6-methyl-2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-benzimidazole?
The InChIKey is YOBXPTXNVDPOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-16-8-11-20-21(14-16)24-22(23-20)26-13-5-4-12-25-19-10-9-17-6-2-3-7-18(17)15-19/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,23,24).
What are the key properties of 6-methyl-2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-benzimidazole?
6-methyl-2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-benzimidazole has a molecular weight of 362.50 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-benzimidazole is sourced from PubChem (CID 18879565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).