3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione

C13H24N2OS — CID 64862789

IUPAC3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)CCOCCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C13H24N2OS/c1-10(2)5-7-16-8-6-15-12(11(3)4)9-14-13(15)17/h9-11H,5-8H2,1-4H3,(H,14,17)
InChIKeyZBLHMFHWKRKFNK-UHFFFAOYSA-N
MW256.41 g/mol
LogP3.73
Rot. Bonds7

About 3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione

3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64862789) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64862789
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)CCOCCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C13H24N2OS/c1-10(2)5-7-16-8-6-15-12(11(3)4)9-14-13(15)17/h9-11H,5-8H2,1-4H3,(H,14,17)
InChIKeyZBLHMFHWKRKFNK-UHFFFAOYSA-N
XLogP3.73
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
4-tert-butyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 81335925
4-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
CID 81336042
3-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 105905340
3-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1H-imidazole-2-thione
CID 105905345
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
3-[2-(3-methylbutoxy)ethyl]-1H-imidazole-2-thione
CID 61882589
3-(2-butoxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862790
3-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862994
3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863162

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione (CID 64862789) is 3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione is CC(C)CCOCCn1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is ZBLHMFHWKRKFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-10(2)5-7-16-8-6-15-12(11(3)4)9-14-13(15)17/h9-11H,5-8H2,1-4H3,(H,14,17).
What are the key properties of 3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione?
3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 256.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64862789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).