4-tert-butyl-3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione

C12H22N2OS — CID 81334750

IUPAC4-tert-butyl-3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione
SMILESCCC(COC)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N2OS/c1-6-9(8-15-5)14-10(12(2,3)4)7-13-11(14)16/h7,9H,6,8H2,1-5H3,(H,13,16)
InChIKeyCJTPTKNEUOFVME-UHFFFAOYSA-N
MW242.39 g/mol
LogP3.44
Rot. Bonds4

About 4-tert-butyl-3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione

4-tert-butyl-3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione (PubChem CID 81334750) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 4-tert-butyl-3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione
PubChem CID81334750
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name4-tert-butyl-3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione
SMILESCCC(COC)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N2OS/c1-6-9(8-15-5)14-10(12(2,3)4)7-13-11(14)16/h7,9H,6,8H2,1-5H3,(H,13,16)
InChIKeyCJTPTKNEUOFVME-UHFFFAOYSA-N
XLogP3.44
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 53.44
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-(1-methoxybutan-2-yl)-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

Related Compounds

5-tert-butyl-1-(2-methoxyethyl)-1H-imidazole-2-thiol
CID 12519159
4-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 81335925
4-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 114126849
1-(2-methoxyethyl)-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519162
5-tert-butyl-1-(3-methoxypropyl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519169
3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione
CID 64411622
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-(3-methoxy-2-methylpropyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863371
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863562
3-(2-ethoxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863740

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione (CID 81334750) is 4-tert-butyl-3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione is CCC(COC)n1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione?
The InChIKey is CJTPTKNEUOFVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-6-9(8-15-5)14-10(12(2,3)4)7-13-11(14)16/h7,9H,6,8H2,1-5H3,(H,13,16).
What are the key properties of 4-tert-butyl-3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione?
4-tert-butyl-3-(1-methoxybutan-2-yl)-1H-imidazole-2-thione has a molecular weight of 242.39 g/mol, XLogP of 3.44, 4 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-methoxybutan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 81334750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).