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

C14H17BrN2OS — CID 81335192

IUPAC3-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1H-imidazole-2-thione
SMILESCOc1ccc(Br)cc1-n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C14H17BrN2OS/c1-14(2,3)12-8-16-13(19)17(12)10-7-9(15)5-6-11(10)18-4/h5-8H,1-4H3,(H,16,19)
InChIKeyQZBLKGYICBEMSH-UHFFFAOYSA-N
MW341.27 g/mol
LogP4.60
Rot. Bonds2

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

3-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1H-imidazole-2-thione (PubChem CID 81335192) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1H-imidazole-2-thione
PubChem CID81335192
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name3-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1H-imidazole-2-thione
SMILESCOc1ccc(Br)cc1-n1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C14H17BrN2OS/c1-14(2,3)12-8-16-13(19)17(12)10-7-9(15)5-6-11(10)18-4/h5-8H,1-4H3,(H,16,19)
InChIKeyQZBLKGYICBEMSH-UHFFFAOYSA-N
XLogP4.60
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 54.60
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 3-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1H-imidazole-2-thione?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1H-imidazole-2-thione (CID 81335192) is 3-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1H-imidazole-2-thione is COc1ccc(Br)cc1-n1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1H-imidazole-2-thione?
The InChIKey is QZBLKGYICBEMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-14(2,3)12-8-16-13(19)17(12)10-7-9(15)5-6-11(10)18-4/h5-8H,1-4H3,(H,16,19).
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1H-imidazole-2-thione?
3-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1H-imidazole-2-thione has a molecular weight of 341.27 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).