3-(2-ethoxy-2-methylpropyl)-4-ethyl-1H-imidazole-2-thione

C11H20N2OS — CID 114943651

IUPAC3-(2-ethoxy-2-methylpropyl)-4-ethyl-1H-imidazole-2-thione
SMILESCCOC(C)(C)Cn1c(CC)c[nH]c1=S
InChIInChI=1S/C11H20N2OS/c1-5-9-7-12-10(15)13(9)8-11(3,4)14-6-2/h7H,5-6,8H2,1-4H3,(H,12,15)
InChIKeyXWVCBCLAQSKVMR-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.92
Rot. Bonds5

About 3-(2-ethoxy-2-methylpropyl)-4-ethyl-1H-imidazole-2-thione

3-(2-ethoxy-2-methylpropyl)-4-ethyl-1H-imidazole-2-thione (PubChem CID 114943651) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-(2-ethoxy-2-methylpropyl)-4-ethyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-ethoxy-2-methylpropyl)-4-ethyl-1H-imidazole-2-thione
PubChem CID114943651
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name3-(2-ethoxy-2-methylpropyl)-4-ethyl-1H-imidazole-2-thione
SMILESCCOC(C)(C)Cn1c(CC)c[nH]c1=S
InChIInChI=1S/C11H20N2OS/c1-5-9-7-12-10(15)13(9)8-11(3,4)14-6-2/h7H,5-6,8H2,1-4H3,(H,12,15)
InChIKeyXWVCBCLAQSKVMR-UHFFFAOYSA-N
XLogP2.92
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-2-methylpropyl)-4-ethyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-ethoxy-2-methylpropyl)-4-ethyl-1H-imidazole-2-thione (CID 114943651) is 3-(2-ethoxy-2-methylpropyl)-4-ethyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-ethoxy-2-methylpropyl)-4-ethyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-ethoxy-2-methylpropyl)-4-ethyl-1H-imidazole-2-thione is CCOC(C)(C)Cn1c(CC)c[nH]c1=S.
What is the InChIKey of 3-(2-ethoxy-2-methylpropyl)-4-ethyl-1H-imidazole-2-thione?
The InChIKey is XWVCBCLAQSKVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-5-9-7-12-10(15)13(9)8-11(3,4)14-6-2/h7H,5-6,8H2,1-4H3,(H,12,15).
What are the key properties of 3-(2-ethoxy-2-methylpropyl)-4-ethyl-1H-imidazole-2-thione?
3-(2-ethoxy-2-methylpropyl)-4-ethyl-1H-imidazole-2-thione has a molecular weight of 228.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-2-methylpropyl)-4-ethyl-1H-imidazole-2-thione is sourced from PubChem (CID 114943651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).