3-(3-methoxycyclobutyl)-6-methyl-1H-benzimidazole-2-thione

C13H16N2OS — CID 114119779

IUPAC3-(3-methoxycyclobutyl)-6-methyl-1H-benzimidazole-2-thione
SMILESCOC1CC(n2c(=S)[nH]c3cc(C)ccc32)C1
InChIInChI=1S/C13H16N2OS/c1-8-3-4-12-11(5-8)14-13(17)15(12)9-6-10(7-9)16-2/h3-5,9-10H,6-7H2,1-2H3,(H,14,17)
InChIKeyJLHDVDYXOYPIDV-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.36
Rot. Bonds2

About 3-(3-methoxycyclobutyl)-6-methyl-1H-benzimidazole-2-thione

3-(3-methoxycyclobutyl)-6-methyl-1H-benzimidazole-2-thione (PubChem CID 114119779) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-(3-methoxycyclobutyl)-6-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(3-methoxycyclobutyl)-6-methyl-1H-benzimidazole-2-thione
PubChem CID114119779
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-(3-methoxycyclobutyl)-6-methyl-1H-benzimidazole-2-thione
SMILESCOC1CC(n2c(=S)[nH]c3cc(C)ccc32)C1
InChIInChI=1S/C13H16N2OS/c1-8-3-4-12-11(5-8)14-13(17)15(12)9-6-10(7-9)16-2/h3-5,9-10H,6-7H2,1-2H3,(H,14,17)
InChIKeyJLHDVDYXOYPIDV-UHFFFAOYSA-N
XLogP3.36
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxycyclopentyl)-6-methyl-1H-benzimidazole-2-thione
CID 114118165
6-fluoro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione
CID 114119771
5,6-dichloro-3-(3-methoxycyclobutyl)-1H-benzimidazole-2-thione
CID 114119769
6-fluoro-3-(3-methoxycyclopentyl)-1H-benzimidazole-2-thione
CID 114118163
3-(2-hydroxycyclohexyl)-6-methyl-1H-benzimidazole-2-thione
CID 62358715
3-(2,2-dimethyloxan-4-yl)-6-methyl-1H-benzimidazole-2-thione
CID 83028501
6-bromo-3-(3,5-dimethylcyclohexyl)-1H-benzimidazole-2-thione
CID 64732898
6-iodo-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-benzimidazole-2-thione
CID 66081734
6-iodo-3-(3-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 114548270
5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione
CID 80713541
6-bromo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione
CID 43660964
6-iodo-3-(3-methylcyclohexyl)-1H-benzimidazole-2-thione
CID 66080294

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxycyclobutyl)-6-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(3-methoxycyclobutyl)-6-methyl-1H-benzimidazole-2-thione (CID 114119779) is 3-(3-methoxycyclobutyl)-6-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(3-methoxycyclobutyl)-6-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(3-methoxycyclobutyl)-6-methyl-1H-benzimidazole-2-thione is COC1CC(n2c(=S)[nH]c3cc(C)ccc32)C1.
What is the InChIKey of 3-(3-methoxycyclobutyl)-6-methyl-1H-benzimidazole-2-thione?
The InChIKey is JLHDVDYXOYPIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8-3-4-12-11(5-8)14-13(17)15(12)9-6-10(7-9)16-2/h3-5,9-10H,6-7H2,1-2H3,(H,14,17).
What are the key properties of 3-(3-methoxycyclobutyl)-6-methyl-1H-benzimidazole-2-thione?
3-(3-methoxycyclobutyl)-6-methyl-1H-benzimidazole-2-thione has a molecular weight of 248.35 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxycyclobutyl)-6-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 114119779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).