4-tert-butyl-3-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione

C14H16Br2N2OS — CID 103416306

IUPAC4-tert-butyl-3-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1cc(-n2c(C(C)(C)C)c[nH]c2=S)c(Br)cc1Br
InChIInChI=1S/C14H16Br2N2OS/c1-14(2,3)12-7-17-13(20)18(12)10-6-11(19-4)9(16)5-8(10)15/h5-7H,1-4H3,(H,17,20)
InChIKeyKLQQQRFBYNJYSB-UHFFFAOYSA-N
MW420.17 g/mol
LogP5.37
Rot. Bonds2

About 4-tert-butyl-3-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione

4-tert-butyl-3-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione (PubChem CID 103416306) has the molecular formula C14H16Br2N2OS and a molecular weight of 420.17 g/mol. Its IUPAC name is 4-tert-butyl-3-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione
PubChem CID103416306
Molecular FormulaC14H16Br2N2OS
Molecular Weight420.17 g/mol
Exact Mass417.94
IUPAC Name4-tert-butyl-3-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione
SMILESCOc1cc(-n2c(C(C)(C)C)c[nH]c2=S)c(Br)cc1Br
InChIInChI=1S/C14H16Br2N2OS/c1-14(2,3)12-7-17-13(20)18(12)10-6-11(19-4)9(16)5-8(10)15/h5-7H,1-4H3,(H,17,20)
InChIKeyKLQQQRFBYNJYSB-UHFFFAOYSA-N
XLogP5.37
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.17
LogP ≤ 55.37
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-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione (CID 103416306) is 4-tert-butyl-3-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione is COc1cc(-n2c(C(C)(C)C)c[nH]c2=S)c(Br)cc1Br.
What is the InChIKey of 4-tert-butyl-3-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione?
The InChIKey is KLQQQRFBYNJYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2OS/c1-14(2,3)12-7-17-13(20)18(12)10-6-11(19-4)9(16)5-8(10)15/h5-7H,1-4H3,(H,17,20).
What are the key properties of 4-tert-butyl-3-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione?
4-tert-butyl-3-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione has a molecular weight of 420.17 g/mol, XLogP of 5.37, 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-(2,4-dibromo-5-methoxyphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 103416306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).