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

C11H18N2S — CID 64862780

IUPAC3-(1-cyclopropylethyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C(C)C1CC1
InChIInChI=1S/C11H18N2S/c1-7(2)10-6-12-11(14)13(10)8(3)9-4-5-9/h6-9H,4-5H2,1-3H3,(H,12,14)
InChIKeyUTQQAXJSAKHNOA-UHFFFAOYSA-N
MW210.35 g/mol
LogP3.64
Rot. Bonds3

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

3-(1-cyclopropylethyl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64862780) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 3-(1-cyclopropylethyl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1-cyclopropylethyl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64862780
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name3-(1-cyclopropylethyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C(C)C1CC1
InChIInChI=1S/C11H18N2S/c1-7(2)10-6-12-11(14)13(10)8(3)9-4-5-9/h6-9H,4-5H2,1-3H3,(H,12,14)
InChIKeyUTQQAXJSAKHNOA-UHFFFAOYSA-N
XLogP3.64
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
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
1-cyclohexyl-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519165
1-methyl-5-(2-methylpropyl)-1,3-dihydro-2H-imidazole-2-thione
CID 91713070
4-tert-butyl-3-propan-2-yl-1H-imidazole-2-thione
CID 22915003
5-butyl-3-cyclopropyl-1H-imidazole-2-thione
CID 11095565
1-cyclopropyl-5-(propan-2-yl)-1H-imidazole-2-thiol
CID 54594765
1,5-bis(propan-2-yl)-1H-imidazole-2-thiol
CID 54594766
3-cyclooctyl-4-propan-2-yl-1H-imidazole-2-thione
CID 64862768
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropylethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(1-cyclopropylethyl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64862780) is 3-(1-cyclopropylethyl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1-cyclopropylethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(1-cyclopropylethyl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1C(C)C1CC1.
What is the InChIKey of 3-(1-cyclopropylethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is UTQQAXJSAKHNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-7(2)10-6-12-11(14)13(10)8(3)9-4-5-9/h6-9H,4-5H2,1-3H3,(H,12,14).
What are the key properties of 3-(1-cyclopropylethyl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(1-cyclopropylethyl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 210.35 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 3-(1-cyclopropylethyl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64862780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).