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

C9H14N2OS — CID 81335125

IUPAC4-ethyl-3-(oxolan-3-yl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1C1CCOC1
InChIInChI=1S/C9H14N2OS/c1-2-7-5-10-9(13)11(7)8-3-4-12-6-8/h5,8H,2-4,6H2,1H3,(H,10,13)
InChIKeyPPIXEKCMWUKXQH-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.07
Rot. Bonds2

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

4-ethyl-3-(oxolan-3-yl)-1H-imidazole-2-thione (PubChem CID 81335125) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-ethyl-3-(oxolan-3-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-ethyl-3-(oxolan-3-yl)-1H-imidazole-2-thione
PubChem CID81335125
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name4-ethyl-3-(oxolan-3-yl)-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1C1CCOC1
InChIInChI=1S/C9H14N2OS/c1-2-7-5-10-9(13)11(7)8-3-4-12-6-8/h5,8H,2-4,6H2,1H3,(H,10,13)
InChIKeyPPIXEKCMWUKXQH-UHFFFAOYSA-N
XLogP2.07
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.07
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-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 81336042
3-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1H-imidazole-2-thione
CID 105905345
1-(2-methoxyethyl)-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519162
3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64862789
3-(2-butoxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862790
3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863162
3-(oxolan-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863185
3-(2-ethoxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863740
3-(1-methoxybutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64864537
3-(1-methoxypentan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64864731
3-(1-ethoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64864918
3-(4-methoxybutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64865321

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(oxolan-3-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-ethyl-3-(oxolan-3-yl)-1H-imidazole-2-thione (CID 81335125) is 4-ethyl-3-(oxolan-3-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-ethyl-3-(oxolan-3-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-ethyl-3-(oxolan-3-yl)-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1C1CCOC1.
What is the InChIKey of 4-ethyl-3-(oxolan-3-yl)-1H-imidazole-2-thione?
The InChIKey is PPIXEKCMWUKXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-2-7-5-10-9(13)11(7)8-3-4-12-6-8/h5,8H,2-4,6H2,1H3,(H,10,13).
What are the key properties of 4-ethyl-3-(oxolan-3-yl)-1H-imidazole-2-thione?
4-ethyl-3-(oxolan-3-yl)-1H-imidazole-2-thione has a molecular weight of 198.29 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(oxolan-3-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 81335125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).