4-tert-butyl-3-[2-(2-methoxyethoxy)ethyl]-1H-imidazole-2-thione

C12H22N2O2S — CID 81335079

IUPAC4-tert-butyl-3-[2-(2-methoxyethoxy)ethyl]-1H-imidazole-2-thione
SMILESCOCCOCCn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N2O2S/c1-12(2,3)10-9-13-11(17)14(10)5-6-16-8-7-15-4/h9H,5-8H2,1-4H3,(H,13,17)
InChIKeyGMCKYGNIELUDRT-UHFFFAOYSA-N
MW258.39 g/mol
LogP2.51
Rot. Bonds6

About 4-tert-butyl-3-[2-(2-methoxyethoxy)ethyl]-1H-imidazole-2-thione

4-tert-butyl-3-[2-(2-methoxyethoxy)ethyl]-1H-imidazole-2-thione (PubChem CID 81335079) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 4-tert-butyl-3-[2-(2-methoxyethoxy)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[2-(2-methoxyethoxy)ethyl]-1H-imidazole-2-thione
PubChem CID81335079
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name4-tert-butyl-3-[2-(2-methoxyethoxy)ethyl]-1H-imidazole-2-thione
SMILESCOCCOCCn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C12H22N2O2S/c1-12(2,3)10-9-13-11(17)14(10)5-6-16-8-7-15-4/h9H,5-8H2,1-4H3,(H,13,17)
InChIKeyGMCKYGNIELUDRT-UHFFFAOYSA-N
XLogP2.51
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[2-(2-methoxyethoxy)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-[2-(2-methoxyethoxy)ethyl]-1H-imidazole-2-thione (CID 81335079) is 4-tert-butyl-3-[2-(2-methoxyethoxy)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-[2-(2-methoxyethoxy)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-[2-(2-methoxyethoxy)ethyl]-1H-imidazole-2-thione is COCCOCCn1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-[2-(2-methoxyethoxy)ethyl]-1H-imidazole-2-thione?
The InChIKey is GMCKYGNIELUDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-12(2,3)10-9-13-11(17)14(10)5-6-16-8-7-15-4/h9H,5-8H2,1-4H3,(H,13,17).
What are the key properties of 4-tert-butyl-3-[2-(2-methoxyethoxy)ethyl]-1H-imidazole-2-thione?
4-tert-butyl-3-[2-(2-methoxyethoxy)ethyl]-1H-imidazole-2-thione has a molecular weight of 258.39 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[2-(2-methoxyethoxy)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81335079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).