4-tert-butyl-3-[(2-methyloxolan-3-yl)methyl]-1H-imidazole-2-thione

C13H22N2OS — CID 114106035

IUPAC4-tert-butyl-3-[(2-methyloxolan-3-yl)methyl]-1H-imidazole-2-thione
SMILESCC1OCCC1Cn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C13H22N2OS/c1-9-10(5-6-16-9)8-15-11(13(2,3)4)7-14-12(15)17/h7,9-10H,5-6,8H2,1-4H3,(H,14,17)
InChIKeyXQZXUWHVKYRPIV-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.27
Rot. Bonds2

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

4-tert-butyl-3-[(2-methyloxolan-3-yl)methyl]-1H-imidazole-2-thione (PubChem CID 114106035) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 4-tert-butyl-3-[(2-methyloxolan-3-yl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[(2-methyloxolan-3-yl)methyl]-1H-imidazole-2-thione
PubChem CID114106035
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name4-tert-butyl-3-[(2-methyloxolan-3-yl)methyl]-1H-imidazole-2-thione
SMILESCC1OCCC1Cn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C13H22N2OS/c1-9-10(5-6-16-9)8-15-11(13(2,3)4)7-14-12(15)17/h7,9-10H,5-6,8H2,1-4H3,(H,14,17)
InChIKeyXQZXUWHVKYRPIV-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
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 4-tert-butyl-3-[(2-methyloxolan-3-yl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-[(2-methyloxolan-3-yl)methyl]-1H-imidazole-2-thione (CID 114106035) is 4-tert-butyl-3-[(2-methyloxolan-3-yl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-[(2-methyloxolan-3-yl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-[(2-methyloxolan-3-yl)methyl]-1H-imidazole-2-thione is CC1OCCC1Cn1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-[(2-methyloxolan-3-yl)methyl]-1H-imidazole-2-thione?
The InChIKey is XQZXUWHVKYRPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-9-10(5-6-16-9)8-15-11(13(2,3)4)7-14-12(15)17/h7,9-10H,5-6,8H2,1-4H3,(H,14,17).
What are the key properties of 4-tert-butyl-3-[(2-methyloxolan-3-yl)methyl]-1H-imidazole-2-thione?
4-tert-butyl-3-[(2-methyloxolan-3-yl)methyl]-1H-imidazole-2-thione has a molecular weight of 254.40 g/mol, XLogP of 3.27, 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-[(2-methyloxolan-3-yl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 114106035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).