1-benzyl-2-[(4-bromophenyl)methylsulfanyl]imidazole

C17H15BrN2S — CID 1070102

IUPAC1-benzyl-2-[(4-bromophenyl)methylsulfanyl]imidazole
SMILESBrc1ccc(CSc2nccn2Cc2ccccc2)cc1
InChIInChI=1S/C17H15BrN2S/c18-16-8-6-15(7-9-16)13-21-17-19-10-11-20(17)12-14-4-2-1-3-5-14/h1-11H,12-13H2
InChIKeyAQGVUWQBXPUKPF-UHFFFAOYSA-N
MW359.29 g/mol
LogP4.99
Rot. Bonds5

About 1-benzyl-2-[(4-bromophenyl)methylsulfanyl]imidazole

1-benzyl-2-[(4-bromophenyl)methylsulfanyl]imidazole (PubChem CID 1070102) has the molecular formula C17H15BrN2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 1-benzyl-2-[(4-bromophenyl)methylsulfanyl]imidazole.

Molecular Properties

Compound Name1-benzyl-2-[(4-bromophenyl)methylsulfanyl]imidazole
PubChem CID1070102
Molecular FormulaC17H15BrN2S
Molecular Weight359.29 g/mol
Exact Mass358.01
IUPAC Name1-benzyl-2-[(4-bromophenyl)methylsulfanyl]imidazole
SMILESBrc1ccc(CSc2nccn2Cc2ccccc2)cc1
InChIInChI=1S/C17H15BrN2S/c18-16-8-6-15(7-9-16)13-21-17-19-10-11-20(17)12-14-4-2-1-3-5-14/h1-11H,12-13H2
InChIKeyAQGVUWQBXPUKPF-UHFFFAOYSA-N
XLogP4.99
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(4-bromophenyl)methylsulfanyl]imidazole?
The IUPAC name of 1-benzyl-2-[(4-bromophenyl)methylsulfanyl]imidazole (CID 1070102) is 1-benzyl-2-[(4-bromophenyl)methylsulfanyl]imidazole.
What is the SMILES notation for 1-benzyl-2-[(4-bromophenyl)methylsulfanyl]imidazole?
The canonical SMILES for 1-benzyl-2-[(4-bromophenyl)methylsulfanyl]imidazole is Brc1ccc(CSc2nccn2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-2-[(4-bromophenyl)methylsulfanyl]imidazole?
The InChIKey is AQGVUWQBXPUKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2S/c18-16-8-6-15(7-9-16)13-21-17-19-10-11-20(17)12-14-4-2-1-3-5-14/h1-11H,12-13H2.
What are the key properties of 1-benzyl-2-[(4-bromophenyl)methylsulfanyl]imidazole?
1-benzyl-2-[(4-bromophenyl)methylsulfanyl]imidazole has a molecular weight of 359.29 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(4-bromophenyl)methylsulfanyl]imidazole is sourced from PubChem (CID 1070102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).