3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione

C8H14N2OS — CID 104762911

IUPAC3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione
SMILESCC(C)OCCn1cc[nH]c1=S
InChIInChI=1S/C8H14N2OS/c1-7(2)11-6-5-10-4-3-9-8(10)12/h3-4,7H,5-6H2,1-2H3,(H,9,12)
InChIKeyMUQOQPMQQYZMBW-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.97
Rot. Bonds4

About 3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione

3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione (PubChem CID 104762911) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is 3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione
PubChem CID104762911
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione
SMILESCC(C)OCCn1cc[nH]c1=S
InChIInChI=1S/C8H14N2OS/c1-7(2)11-6-5-10-4-3-9-8(10)12/h3-4,7H,5-6H2,1-2H3,(H,9,12)
InChIKeyMUQOQPMQQYZMBW-UHFFFAOYSA-N
XLogP1.97
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione (CID 104762911) is 3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione is CC(C)OCCn1cc[nH]c1=S.
What is the InChIKey of 3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione?
The InChIKey is MUQOQPMQQYZMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS/c1-7(2)11-6-5-10-4-3-9-8(10)12/h3-4,7H,5-6H2,1-2H3,(H,9,12).
What are the key properties of 3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione?
3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione has a molecular weight of 186.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-yloxyethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 104762911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).