3-(2,3-dimethylbutyl)-4-methyl-1H-imidazole-2-thione

C10H18N2S — CID 81334521

IUPAC3-(2,3-dimethylbutyl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CC(C)C(C)C
InChIInChI=1S/C10H18N2S/c1-7(2)8(3)6-12-9(4)5-11-10(12)13/h5,7-8H,6H2,1-4H3,(H,11,13)
InChIKeyPQHZGUFHSYWUSQ-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.15
Rot. Bonds3

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

3-(2,3-dimethylbutyl)-4-methyl-1H-imidazole-2-thione (PubChem CID 81334521) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-(2,3-dimethylbutyl)-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,3-dimethylbutyl)-4-methyl-1H-imidazole-2-thione
PubChem CID81334521
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name3-(2,3-dimethylbutyl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CC(C)C(C)C
InChIInChI=1S/C10H18N2S/c1-7(2)8(3)6-12-9(4)5-11-10(12)13/h5,7-8H,6H2,1-4H3,(H,11,13)
InChIKeyPQHZGUFHSYWUSQ-UHFFFAOYSA-N
XLogP3.15
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.15
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

4-methyl-3-propyl-1H-imidazole-2-thione
CID 23191164
1-methyl-5-(2-methylpropyl)-1,3-dihydro-2H-imidazole-2-thione
CID 91713070
3-butyl-4-methyl-1H-imidazole-2-thione
CID 19012731
3-hexyl-4-methyl-1H-imidazole-2-thione
CID 46188863
1,5-bis(propan-2-yl)-1H-imidazole-2-thiol
CID 54594766
3-(2,3-dimethylbutyl)-1H-imidazole-2-thione
CID 64599410
3-(1-cyclopropylethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862780
3-[2-[ethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64862791
3-[2-[methyl(propan-2-yl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64862792
3-(2-methylbutyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862794
3-(3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862975
3-(2-methylpentan-3-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862982

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylbutyl)-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2,3-dimethylbutyl)-4-methyl-1H-imidazole-2-thione (CID 81334521) is 3-(2,3-dimethylbutyl)-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,3-dimethylbutyl)-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,3-dimethylbutyl)-4-methyl-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1CC(C)C(C)C.
What is the InChIKey of 3-(2,3-dimethylbutyl)-4-methyl-1H-imidazole-2-thione?
The InChIKey is PQHZGUFHSYWUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-7(2)8(3)6-12-9(4)5-11-10(12)13/h5,7-8H,6H2,1-4H3,(H,11,13).
What are the key properties of 3-(2,3-dimethylbutyl)-4-methyl-1H-imidazole-2-thione?
3-(2,3-dimethylbutyl)-4-methyl-1H-imidazole-2-thione has a molecular weight of 198.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylbutyl)-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81334521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).