5-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-imidazole-2-thione

C13H21N3S — CID 81335396

IUPAC5-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-imidazole-2-thione
SMILESCc1cn(C2CC3CCCC(C2)N3C)c(=S)[nH]1
InChIInChI=1S/C13H21N3S/c1-9-8-16(13(17)14-9)12-6-10-4-3-5-11(7-12)15(10)2/h8,10-12H,3-7H2,1-2H3,(H,14,17)
InChIKeyTVFRCCBQLIUKCW-UHFFFAOYSA-N
MW251.40 g/mol
LogP3.04
Rot. Bonds1

About 5-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-imidazole-2-thione

5-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-imidazole-2-thione (PubChem CID 81335396) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 5-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-imidazole-2-thione
PubChem CID81335396
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name5-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-imidazole-2-thione
SMILESCc1cn(C2CC3CCCC(C2)N3C)c(=S)[nH]1
InChIInChI=1S/C13H21N3S/c1-9-8-16(13(17)14-9)12-6-10-4-3-5-11(7-12)15(10)2/h8,10-12H,3-7H2,1-2H3,(H,14,17)
InChIKeyTVFRCCBQLIUKCW-UHFFFAOYSA-N
XLogP3.04
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.04
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-cyclooctyl-5-methyl-1H-imidazole-2-thione
CID 81336302
5-methyl-3-(2-methylcyclopropyl)-1H-imidazole-2-thione
CID 81335505
(5R)-6-methyl-6-azabicyclo[3.1.1]heptane
CID 176941052
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-cyclobutylpropyl)-5-methyl-1H-imidazole-2-thione
CID 130752261
6-iodo-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-benzimidazole-2-thione
CID 66081734
3-cyclohexyl-5-methyl-1H-imidazol-2-one
CID 81446613
3-(1-benzyl-5-methylpyrrolidin-3-yl)-5-methyl-1H-imidazole-2-thione
CID 131223441
3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)imidazolidine-2,4-dione
CID 103936509
3-[5-(azetidin-3-yl)imidazol-1-yl]-9-methyl-9-azabicyclo[3.3.1]nonane
CID 114720708

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-imidazole-2-thione (CID 81335396) is 5-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-imidazole-2-thione is Cc1cn(C2CC3CCCC(C2)N3C)c(=S)[nH]1.
What is the InChIKey of 5-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-imidazole-2-thione?
The InChIKey is TVFRCCBQLIUKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-9-8-16(13(17)14-9)12-6-10-4-3-5-11(7-12)15(10)2/h8,10-12H,3-7H2,1-2H3,(H,14,17).
What are the key properties of 5-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-imidazole-2-thione?
5-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-imidazole-2-thione has a molecular weight of 251.40 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 81335396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).