4-propan-2-yl-3-(2,2,3,3-tetramethylcyclopropyl)-1H-imidazole-2-thione

C13H22N2S — CID 79362878

IUPAC4-propan-2-yl-3-(2,2,3,3-tetramethylcyclopropyl)-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C1C(C)(C)C1(C)C
InChIInChI=1S/C13H22N2S/c1-8(2)9-7-14-11(16)15(9)10-12(3,4)13(10,5)6/h7-8,10H,1-6H3,(H,14,16)
InChIKeyFKCQQVBRORWYAG-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.28
Rot. Bonds2

About 4-propan-2-yl-3-(2,2,3,3-tetramethylcyclopropyl)-1H-imidazole-2-thione

4-propan-2-yl-3-(2,2,3,3-tetramethylcyclopropyl)-1H-imidazole-2-thione (PubChem CID 79362878) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 4-propan-2-yl-3-(2,2,3,3-tetramethylcyclopropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-(2,2,3,3-tetramethylcyclopropyl)-1H-imidazole-2-thione
PubChem CID79362878
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name4-propan-2-yl-3-(2,2,3,3-tetramethylcyclopropyl)-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C1C(C)(C)C1(C)C
InChIInChI=1S/C13H22N2S/c1-8(2)9-7-14-11(16)15(9)10-12(3,4)13(10,5)6/h7-8,10H,1-6H3,(H,14,16)
InChIKeyFKCQQVBRORWYAG-UHFFFAOYSA-N
XLogP4.28
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.28
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-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-[4-(dimethylamino)butan-2-yl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64862983
3-(2,2-dimethylcyclopropyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862989
3-(cyclopropylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863158
3-pentyl-4-propan-2-yl-1H-imidazole-2-thione
CID 64863161
3-(6-methylheptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863176
3-[(1-methylcyclopentyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863186
3-(3-ethylpentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863378

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-(2,2,3,3-tetramethylcyclopropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-propan-2-yl-3-(2,2,3,3-tetramethylcyclopropyl)-1H-imidazole-2-thione (CID 79362878) is 4-propan-2-yl-3-(2,2,3,3-tetramethylcyclopropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-propan-2-yl-3-(2,2,3,3-tetramethylcyclopropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-propan-2-yl-3-(2,2,3,3-tetramethylcyclopropyl)-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1C1C(C)(C)C1(C)C.
What is the InChIKey of 4-propan-2-yl-3-(2,2,3,3-tetramethylcyclopropyl)-1H-imidazole-2-thione?
The InChIKey is FKCQQVBRORWYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-8(2)9-7-14-11(16)15(9)10-12(3,4)13(10,5)6/h7-8,10H,1-6H3,(H,14,16).
What are the key properties of 4-propan-2-yl-3-(2,2,3,3-tetramethylcyclopropyl)-1H-imidazole-2-thione?
4-propan-2-yl-3-(2,2,3,3-tetramethylcyclopropyl)-1H-imidazole-2-thione has a molecular weight of 238.40 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-(2,2,3,3-tetramethylcyclopropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 79362878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).