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

C13H24N2OS — CID 81334873

IUPAC4-tert-butyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione
SMILESCCCC(COC)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C13H24N2OS/c1-6-7-10(9-16-5)15-11(13(2,3)4)8-14-12(15)17/h8,10H,6-7,9H2,1-5H3,(H,14,17)
InChIKeyRRRZYEIBOWVUOS-UHFFFAOYSA-N
MW256.41 g/mol
LogP3.83
Rot. Bonds5

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

4-tert-butyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione (PubChem CID 81334873) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 4-tert-butyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione
PubChem CID81334873
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name4-tert-butyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione
SMILESCCCC(COC)n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C13H24N2OS/c1-6-7-10(9-16-5)15-11(13(2,3)4)8-14-12(15)17/h8,10H,6-7,9H2,1-5H3,(H,14,17)
InChIKeyRRRZYEIBOWVUOS-UHFFFAOYSA-N
XLogP3.83
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.83
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-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-methoxypentan-2-yl)-1H-imidazole-2-thione
CID 64411623
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-(2-cyclopentyloxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863189
3-(2-ethoxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863740
3-(1-methoxybutan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64864537

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione (CID 81334873) is 4-tert-butyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione is CCCC(COC)n1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione?
The InChIKey is RRRZYEIBOWVUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-6-7-10(9-16-5)15-11(13(2,3)4)8-14-12(15)17/h8,10H,6-7,9H2,1-5H3,(H,14,17).
What are the key properties of 4-tert-butyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione?
4-tert-butyl-3-(1-methoxypentan-2-yl)-1H-imidazole-2-thione has a molecular weight of 256.41 g/mol, XLogP of 3.83, 5 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-methoxypentan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 81334873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).