4-tert-butyl-3-(2-cyclopropylethyl)-1H-imidazole-2-thione

C12H20N2S — CID 81334526

IUPAC4-tert-butyl-3-(2-cyclopropylethyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CCC1CC1
InChIInChI=1S/C12H20N2S/c1-12(2,3)10-8-13-11(15)14(10)7-6-9-4-5-9/h8-9H,4-7H2,1-3H3,(H,13,15)
InChIKeyUOEWPQJLAGRKIP-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.64
Rot. Bonds3

About 4-tert-butyl-3-(2-cyclopropylethyl)-1H-imidazole-2-thione

4-tert-butyl-3-(2-cyclopropylethyl)-1H-imidazole-2-thione (PubChem CID 81334526) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 4-tert-butyl-3-(2-cyclopropylethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(2-cyclopropylethyl)-1H-imidazole-2-thione
PubChem CID81334526
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name4-tert-butyl-3-(2-cyclopropylethyl)-1H-imidazole-2-thione
SMILESCC(C)(C)c1c[nH]c(=S)n1CCC1CC1
InChIInChI=1S/C12H20N2S/c1-12(2,3)10-8-13-11(15)14(10)7-6-9-4-5-9/h8-9H,4-7H2,1-3H3,(H,13,15)
InChIKeyUOEWPQJLAGRKIP-UHFFFAOYSA-N
XLogP3.64
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.64
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-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 113327980
4-tert-butyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 115521529
Foqodypmgycffc-uhfffaoysa-
CID 10889988
Nhgabqwkthvjmr-uhfffaoysa-
CID 10899340
1-cyclohexyl-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519165
4-tert-butyl-3-propan-2-yl-1H-imidazole-2-thione
CID 22915003
1-cyclopropyl-5-(propan-2-yl)-1H-imidazole-2-thiol
CID 54594765
3-(1-cyclopropylethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862780
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
3-(2,2-dimethylcyclopropyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862989

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(2-cyclopropylethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(2-cyclopropylethyl)-1H-imidazole-2-thione (CID 81334526) is 4-tert-butyl-3-(2-cyclopropylethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(2-cyclopropylethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(2-cyclopropylethyl)-1H-imidazole-2-thione is CC(C)(C)c1c[nH]c(=S)n1CCC1CC1.
What is the InChIKey of 4-tert-butyl-3-(2-cyclopropylethyl)-1H-imidazole-2-thione?
The InChIKey is UOEWPQJLAGRKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-12(2,3)10-8-13-11(15)14(10)7-6-9-4-5-9/h8-9H,4-7H2,1-3H3,(H,13,15).
What are the key properties of 4-tert-butyl-3-(2-cyclopropylethyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(2-cyclopropylethyl)-1H-imidazole-2-thione has a molecular weight of 224.37 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(2-cyclopropylethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81334526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).