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

C13H22N2OS — CID 81334762

IUPAC4-tert-butyl-3-[(2-methyloxolan-2-yl)methyl]-1H-imidazole-2-thione
SMILESCC1(Cn2c(C(C)(C)C)c[nH]c2=S)CCCO1
InChIInChI=1S/C13H22N2OS/c1-12(2,3)10-8-14-11(17)15(10)9-13(4)6-5-7-16-13/h8H,5-7,9H2,1-4H3,(H,14,17)
InChIKeyUBPFTDUZLFDTRU-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.41
Rot. Bonds2

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

4-tert-butyl-3-[(2-methyloxolan-2-yl)methyl]-1H-imidazole-2-thione (PubChem CID 81334762) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 4-tert-butyl-3-[(2-methyloxolan-2-yl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[(2-methyloxolan-2-yl)methyl]-1H-imidazole-2-thione
PubChem CID81334762
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name4-tert-butyl-3-[(2-methyloxolan-2-yl)methyl]-1H-imidazole-2-thione
SMILESCC1(Cn2c(C(C)(C)C)c[nH]c2=S)CCCO1
InChIInChI=1S/C13H22N2OS/c1-12(2,3)10-8-14-11(17)15(10)9-13(4)6-5-7-16-13/h8H,5-7,9H2,1-4H3,(H,14,17)
InChIKeyUBPFTDUZLFDTRU-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-3-[(2-methyloxolan-2-yl)methyl]-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 4-tert-butyl-3-[(2-methyloxolan-2-yl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-[(2-methyloxolan-2-yl)methyl]-1H-imidazole-2-thione (CID 81334762) is 4-tert-butyl-3-[(2-methyloxolan-2-yl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-[(2-methyloxolan-2-yl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-[(2-methyloxolan-2-yl)methyl]-1H-imidazole-2-thione is CC1(Cn2c(C(C)(C)C)c[nH]c2=S)CCCO1.
What is the InChIKey of 4-tert-butyl-3-[(2-methyloxolan-2-yl)methyl]-1H-imidazole-2-thione?
The InChIKey is UBPFTDUZLFDTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-12(2,3)10-8-14-11(17)15(10)9-13(4)6-5-7-16-13/h8H,5-7,9H2,1-4H3,(H,14,17).
What are the key properties of 4-tert-butyl-3-[(2-methyloxolan-2-yl)methyl]-1H-imidazole-2-thione?
4-tert-butyl-3-[(2-methyloxolan-2-yl)methyl]-1H-imidazole-2-thione has a molecular weight of 254.40 g/mol, XLogP of 3.41, 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-2-yl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81334762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).