4-tert-butyl-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazole-2-thione

C15H22N2S2 — CID 81336241

IUPAC4-tert-butyl-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazole-2-thione
SMILESCc1cc(C(C)n2c(C(C)(C)C)c[nH]c2=S)c(C)s1
InChIInChI=1S/C15H22N2S2/c1-9-7-12(11(3)19-9)10(2)17-13(15(4,5)6)8-16-14(17)18/h7-8,10H,1-6H3,(H,16,18)
InChIKeyZBNNJPWJXAFTCY-UHFFFAOYSA-N
MW294.49 g/mol
LogP5.13
Rot. Bonds2

About 4-tert-butyl-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazole-2-thione

4-tert-butyl-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazole-2-thione (PubChem CID 81336241) has the molecular formula C15H22N2S2 and a molecular weight of 294.49 g/mol. Its IUPAC name is 4-tert-butyl-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazole-2-thione
PubChem CID81336241
Molecular FormulaC15H22N2S2
Molecular Weight294.49 g/mol
Exact Mass294.12
IUPAC Name4-tert-butyl-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazole-2-thione
SMILESCc1cc(C(C)n2c(C(C)(C)C)c[nH]c2=S)c(C)s1
InChIInChI=1S/C15H22N2S2/c1-9-7-12(11(3)19-9)10(2)17-13(15(4,5)6)8-16-14(17)18/h7-8,10H,1-6H3,(H,16,18)
InChIKeyZBNNJPWJXAFTCY-UHFFFAOYSA-N
XLogP5.13
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazole-2-thione (CID 81336241) is 4-tert-butyl-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazole-2-thione is Cc1cc(C(C)n2c(C(C)(C)C)c[nH]c2=S)c(C)s1.
What is the InChIKey of 4-tert-butyl-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazole-2-thione?
The InChIKey is ZBNNJPWJXAFTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S2/c1-9-7-12(11(3)19-9)10(2)17-13(15(4,5)6)8-16-14(17)18/h7-8,10H,1-6H3,(H,16,18).
What are the key properties of 4-tert-butyl-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazole-2-thione?
4-tert-butyl-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazole-2-thione has a molecular weight of 294.49 g/mol, XLogP of 5.13, 2 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-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 81336241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).