3-(1-methoxy-3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione

C12H22N2OS — CID 65048230

IUPAC3-(1-methoxy-3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCOCC(C(C)C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N2OS/c1-8(2)10-6-13-12(16)14(10)11(7-15-5)9(3)4/h6,8-9,11H,7H2,1-5H3,(H,13,16)
InChIKeyXNVUZIONHUBGLZ-UHFFFAOYSA-N
MW242.39 g/mol
LogP3.51
Rot. Bonds5

About 3-(1-methoxy-3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione

3-(1-methoxy-3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 65048230) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 3-(1-methoxy-3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1-methoxy-3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID65048230
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name3-(1-methoxy-3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCOCC(C(C)C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N2OS/c1-8(2)10-6-13-12(16)14(10)11(7-15-5)9(3)4/h6,8-9,11H,7H2,1-5H3,(H,13,16)
InChIKeyXNVUZIONHUBGLZ-UHFFFAOYSA-N
XLogP3.51
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 53.51
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

5-tert-butyl-1-(2-methoxyethyl)-1H-imidazole-2-thiol
CID 12519159
4-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 64863377
3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 105905340
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-cyclopentyloxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863189
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 3-(1-methoxy-3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(1-methoxy-3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione (CID 65048230) is 3-(1-methoxy-3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1-methoxy-3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(1-methoxy-3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione is COCC(C(C)C)n1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-(1-methoxy-3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is XNVUZIONHUBGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-8(2)10-6-13-12(16)14(10)11(7-15-5)9(3)4/h6,8-9,11H,7H2,1-5H3,(H,13,16).
What are the key properties of 3-(1-methoxy-3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(1-methoxy-3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 242.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxy-3-methylbutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 65048230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).