3-cyclooctyl-5-methyl-1H-imidazole-2-thione

C12H20N2S — CID 81336302

IUPAC3-cyclooctyl-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C2CCCCCCC2)c(=S)[nH]1
InChIInChI=1S/C12H20N2S/c1-10-9-14(12(15)13-10)11-7-5-3-2-4-6-8-11/h9,11H,2-8H2,1H3,(H,13,15)
InChIKeySSEHJHKWMOBKFI-UHFFFAOYSA-N
MW224.37 g/mol
LogP4.14
Rot. Bonds1

About 3-cyclooctyl-5-methyl-1H-imidazole-2-thione

3-cyclooctyl-5-methyl-1H-imidazole-2-thione (PubChem CID 81336302) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 3-cyclooctyl-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-cyclooctyl-5-methyl-1H-imidazole-2-thione
PubChem CID81336302
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name3-cyclooctyl-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C2CCCCCCC2)c(=S)[nH]1
InChIInChI=1S/C12H20N2S/c1-10-9-14(12(15)13-10)11-7-5-3-2-4-6-8-11/h9,11H,2-8H2,1H3,(H,13,15)
InChIKeySSEHJHKWMOBKFI-UHFFFAOYSA-N
XLogP4.14
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-imidazole-2-thione
CID 81335396
5-methyl-3-(3-methylcyclohexyl)-1H-imidazole-2-thione
CID 81336195
3-cyclohexyl-5-methyl-1H-imidazol-2-one
CID 81446613
5-methyl-3-(2-methylcyclopropyl)-1H-imidazole-2-thione
CID 81335505
3-(2-ethylcyclohexyl)-5-methyl-1H-imidazole-2-thione
CID 81336317
3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methyl-1H-imidazole-2-thione
CID 81336087
5-methyl-3-(2,2,3,3-tetramethylcyclopropyl)-1H-imidazole-2-thione
CID 81335279
3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione
CID 81335487
3-(1-cyclopropylethyl)-5-methyl-1H-imidazole-2-thione
CID 81335021
5-methyl-3-[(2-methylcyclohexyl)methyl]-1H-imidazole-2-thione
CID 81336321
3-(1-cyclobutylpropyl)-5-methyl-1H-imidazole-2-thione
CID 130752261
3-(1-benzyl-5-methylpyrrolidin-3-yl)-5-methyl-1H-imidazole-2-thione
CID 131223441

Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-cyclooctyl-5-methyl-1H-imidazole-2-thione (CID 81336302) is 3-cyclooctyl-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-cyclooctyl-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-cyclooctyl-5-methyl-1H-imidazole-2-thione is Cc1cn(C2CCCCCCC2)c(=S)[nH]1.
What is the InChIKey of 3-cyclooctyl-5-methyl-1H-imidazole-2-thione?
The InChIKey is SSEHJHKWMOBKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-10-9-14(12(15)13-10)11-7-5-3-2-4-6-8-11/h9,11H,2-8H2,1H3,(H,13,15).
What are the key properties of 3-cyclooctyl-5-methyl-1H-imidazole-2-thione?
3-cyclooctyl-5-methyl-1H-imidazole-2-thione has a molecular weight of 224.37 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81336302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).