3-(cyclobutylmethyl)-4-methyl-1H-imidazole-2-thione

C9H14N2S — CID 81335639

IUPAC3-(cyclobutylmethyl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CC1CCC1
InChIInChI=1S/C9H14N2S/c1-7-5-10-9(12)11(7)6-8-3-2-4-8/h5,8H,2-4,6H2,1H3,(H,10,12)
InChIKeyJQHQWNKYOVCWCK-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.65
Rot. Bonds2

About 3-(cyclobutylmethyl)-4-methyl-1H-imidazole-2-thione

3-(cyclobutylmethyl)-4-methyl-1H-imidazole-2-thione (PubChem CID 81335639) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 3-(cyclobutylmethyl)-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(cyclobutylmethyl)-4-methyl-1H-imidazole-2-thione
PubChem CID81335639
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name3-(cyclobutylmethyl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CC1CCC1
InChIInChI=1S/C9H14N2S/c1-7-5-10-9(12)11(7)6-8-3-2-4-8/h5,8H,2-4,6H2,1H3,(H,10,12)
InChIKeyJQHQWNKYOVCWCK-UHFFFAOYSA-N
XLogP2.65
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.65
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

1-methyl-5-(2-methylpropyl)-1,3-dihydro-2H-imidazole-2-thione
CID 91713070
3-butyl-4-methyl-1H-imidazole-2-thione
CID 19012731
1-(Cyclobutylmethyl)-1,3-dihydro-2H-imidazole-2-thione
CID 43298787
3-hexyl-4-methyl-1H-imidazole-2-thione
CID 46188863
3-(2-methylbutyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862794
3-pentyl-4-propan-2-yl-1H-imidazole-2-thione
CID 64863161
3-[4-(dimethylamino)butyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863372
3-(3-ethylpentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863378
3-(5-methylhexan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863756
3-hexan-2-yl-4-propan-2-yl-1H-imidazole-2-thione
CID 64864141
3-hexyl-4-propan-2-yl-1H-imidazole-2-thione
CID 64864145
3-pentan-2-yl-4-propan-2-yl-1H-imidazole-2-thione
CID 64864316

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethyl)-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(cyclobutylmethyl)-4-methyl-1H-imidazole-2-thione (CID 81335639) is 3-(cyclobutylmethyl)-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(cyclobutylmethyl)-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(cyclobutylmethyl)-4-methyl-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1CC1CCC1.
What is the InChIKey of 3-(cyclobutylmethyl)-4-methyl-1H-imidazole-2-thione?
The InChIKey is JQHQWNKYOVCWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-7-5-10-9(12)11(7)6-8-3-2-4-8/h5,8H,2-4,6H2,1H3,(H,10,12).
What are the key properties of 3-(cyclobutylmethyl)-4-methyl-1H-imidazole-2-thione?
3-(cyclobutylmethyl)-4-methyl-1H-imidazole-2-thione has a molecular weight of 182.29 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethyl)-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).