4-tert-butyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione

C13H22N2OS — CID 81334815

IUPAC4-tert-butyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
SMILESCC(C1CCCO1)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C13H22N2OS/c1-9(10-6-5-7-16-10)15-11(13(2,3)4)8-14-12(15)17/h8-10H,5-7H2,1-4H3,(H,14,17)
InChIKeyVZDKVGZUKUNIJZ-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.58
Rot. Bonds2

About 4-tert-butyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione

4-tert-butyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione (PubChem CID 81334815) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 4-tert-butyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
PubChem CID81334815
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name4-tert-butyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
SMILESCC(C1CCCO1)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C13H22N2OS/c1-9(10-6-5-7-16-10)15-11(13(2,3)4)8-14-12(15)17/h8-10H,5-7H2,1-4H3,(H,14,17)
InChIKeyVZDKVGZUKUNIJZ-UHFFFAOYSA-N
XLogP3.58
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.58
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

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-(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
4-(hydroxymethyl)-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
CID 66147398
3-[(2-methyloxolan-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 80195516
3-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 80720519
4-ethyl-3-(oxan-2-ylmethyl)-1H-imidazole-2-thione
CID 81334606
4-tert-butyl-3-[(2-methyloxolan-2-yl)methyl]-1H-imidazole-2-thione
CID 81334762
4-methyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione
CID 81334816
4-ethyl-3-[(2-methyloxolan-2-yl)methyl]-1H-imidazole-2-thione
CID 81334885

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione (CID 81334815) is 4-tert-butyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione is CC(C1CCCO1)n1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione?
The InChIKey is VZDKVGZUKUNIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-9(10-6-5-7-16-10)15-11(13(2,3)4)8-14-12(15)17/h8-10H,5-7H2,1-4H3,(H,14,17).
What are the key properties of 4-tert-butyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione?
4-tert-butyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione has a molecular weight of 254.40 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[1-(oxolan-2-yl)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81334815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).