1-(3-ethylsulfanylpropyl)-5,6-dimethylbenzimidazole

C14H20N2S — CID 115650935

IUPAC1-(3-ethylsulfanylpropyl)-5,6-dimethylbenzimidazole
SMILESCCSCCCn1cnc2cc(C)c(C)cc21
InChIInChI=1S/C14H20N2S/c1-4-17-7-5-6-16-10-15-13-8-11(2)12(3)9-14(13)16/h8-10H,4-7H2,1-3H3
InChIKeyHFGQVUNPDKRPAL-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.80
Rot. Bonds5

About 1-(3-ethylsulfanylpropyl)-5,6-dimethylbenzimidazole

1-(3-ethylsulfanylpropyl)-5,6-dimethylbenzimidazole (PubChem CID 115650935) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 1-(3-ethylsulfanylpropyl)-5,6-dimethylbenzimidazole.

Molecular Properties

Compound Name1-(3-ethylsulfanylpropyl)-5,6-dimethylbenzimidazole
PubChem CID115650935
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name1-(3-ethylsulfanylpropyl)-5,6-dimethylbenzimidazole
SMILESCCSCCCn1cnc2cc(C)c(C)cc21
InChIInChI=1S/C14H20N2S/c1-4-17-7-5-6-16-10-15-13-8-11(2)12(3)9-14(13)16/h8-10H,4-7H2,1-3H3
InChIKeyHFGQVUNPDKRPAL-UHFFFAOYSA-N
XLogP3.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.80
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

5,6-dimethyl-1-nonylbenzimidazole
CID 16994999
1-(3-ethylsulfanylpropyl)benzimidazole
CID 115650886
1-hept-6-enyl-5,6-dimethylbenzimidazole
CID 107010217
1-(2-ethoxyethyl)-5,6-dimethylbenzimidazole;hydrochloride
CID 18593123
6-(5,6-dimethylbenzimidazol-1-yl)-N-ethylhexan-3-amine
CID 106800242
N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-N-octyloctan-1-amine
CID 134294647
4-(5,6-dimethylbenzimidazol-1-yl)-N-(2-methylpropyl)butan-1-amine
CID 62449256
3-(5,6-dimethylbenzimidazol-1-yl)propanoic acid;hydrochloride
CID 16615175
1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole
CID 2231812
5-(5,6-dimethylbenzimidazol-1-yl)pentanimidamide
CID 54966278
1-[4-(2,5-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole
CID 16995057
1-[4-(2,4-dimethylphenoxy)butyl]-5,6-dimethylbenzimidazole
CID 16995055

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylpropyl)-5,6-dimethylbenzimidazole?
The IUPAC name of 1-(3-ethylsulfanylpropyl)-5,6-dimethylbenzimidazole (CID 115650935) is 1-(3-ethylsulfanylpropyl)-5,6-dimethylbenzimidazole.
What is the SMILES notation for 1-(3-ethylsulfanylpropyl)-5,6-dimethylbenzimidazole?
The canonical SMILES for 1-(3-ethylsulfanylpropyl)-5,6-dimethylbenzimidazole is CCSCCCn1cnc2cc(C)c(C)cc21.
What is the InChIKey of 1-(3-ethylsulfanylpropyl)-5,6-dimethylbenzimidazole?
The InChIKey is HFGQVUNPDKRPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-4-17-7-5-6-16-10-15-13-8-11(2)12(3)9-14(13)16/h8-10H,4-7H2,1-3H3.
What are the key properties of 1-(3-ethylsulfanylpropyl)-5,6-dimethylbenzimidazole?
1-(3-ethylsulfanylpropyl)-5,6-dimethylbenzimidazole has a molecular weight of 248.39 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylpropyl)-5,6-dimethylbenzimidazole is sourced from PubChem (CID 115650935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).