4-ethyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione

C10H16N2OS — CID 81339105

IUPAC4-ethyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CC1CCCO1
InChIInChI=1S/C10H16N2OS/c1-2-8-6-11-10(14)12(8)7-9-4-3-5-13-9/h6,9H,2-5,7H2,1H3,(H,11,14)
InChIKeyVMDQBSOYSPJDOK-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.29
Rot. Bonds3

About 4-ethyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione

4-ethyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione (PubChem CID 81339105) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 4-ethyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione
PubChem CID81339105
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name4-ethyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CC1CCCO1
InChIInChI=1S/C10H16N2OS/c1-2-8-6-11-10(14)12(8)7-9-4-3-5-13-9/h6,9H,2-5,7H2,1H3,(H,11,14)
InChIKeyVMDQBSOYSPJDOK-UHFFFAOYSA-N
XLogP2.29
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-1-(oxolan-2-ylmethyl)-1H-imidazole-2-thiol
CID 2998943
4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione
CID 2517686
4,5-dimethyl-3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazole-2-thione
CID 2517690
3-[[(2S)-oxolan-2-yl]methyl]-1H-imidazole-2-thione
CID 28880656
3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione
CID 28880657
1-(oxolan-2-ylmethyl)-1H-imidazole-2-thiol
CID 43089388
3-[1-(oxolan-2-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64862976
3-(oxolan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863155
3-(2-cyclopentyloxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863189
3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863558
3-(2-methoxycyclopentyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863750
3-[2-(oxolan-2-yl)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64864333

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione (CID 81339105) is 4-ethyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1CC1CCCO1.
What is the InChIKey of 4-ethyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is VMDQBSOYSPJDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-2-8-6-11-10(14)12(8)7-9-4-3-5-13-9/h6,9H,2-5,7H2,1H3,(H,11,14).
What are the key properties of 4-ethyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione?
4-ethyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 212.32 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(oxolan-2-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81339105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).