2-[(4-bromophenyl)methylsulfanyl]-1-phenylimidazole

C16H13BrN2S — CID 1477533

IUPAC2-[(4-bromophenyl)methylsulfanyl]-1-phenylimidazole
SMILESBrc1ccc(CSc2nccn2-c2ccccc2)cc1
InChIInChI=1S/C16H13BrN2S/c17-14-8-6-13(7-9-14)12-20-16-18-10-11-19(16)15-4-2-1-3-5-15/h1-11H,12H2
InChIKeyFWQUGMKGRHUQAN-UHFFFAOYSA-N
MW345.27 g/mol
LogP4.93
Rot. Bonds4

About 2-[(4-bromophenyl)methylsulfanyl]-1-phenylimidazole

2-[(4-bromophenyl)methylsulfanyl]-1-phenylimidazole (PubChem CID 1477533) has the molecular formula C16H13BrN2S and a molecular weight of 345.27 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-1-phenylimidazole.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-1-phenylimidazole
PubChem CID1477533
Molecular FormulaC16H13BrN2S
Molecular Weight345.27 g/mol
Exact Mass344.00
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-1-phenylimidazole
SMILESBrc1ccc(CSc2nccn2-c2ccccc2)cc1
InChIInChI=1S/C16H13BrN2S/c17-14-8-6-13(7-9-14)12-20-16-18-10-11-19(16)15-4-2-1-3-5-15/h1-11H,12H2
InChIKeyFWQUGMKGRHUQAN-UHFFFAOYSA-N
XLogP4.93
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-1-phenylimidazole?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-1-phenylimidazole (CID 1477533) is 2-[(4-bromophenyl)methylsulfanyl]-1-phenylimidazole.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-1-phenylimidazole?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-1-phenylimidazole is Brc1ccc(CSc2nccn2-c2ccccc2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-1-phenylimidazole?
The InChIKey is FWQUGMKGRHUQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2S/c17-14-8-6-13(7-9-14)12-20-16-18-10-11-19(16)15-4-2-1-3-5-15/h1-11H,12H2.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-1-phenylimidazole?
2-[(4-bromophenyl)methylsulfanyl]-1-phenylimidazole has a molecular weight of 345.27 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-1-phenylimidazole is sourced from PubChem (CID 1477533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).