1-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazole

C10H11BrN2S — CID 87885490

IUPAC1-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazole
SMILESBrc1ccc(CSN2C=NCC2)cc1
InChIInChI=1S/C10H11BrN2S/c11-10-3-1-9(2-4-10)7-14-13-6-5-12-8-13/h1-4,8H,5-7H2
InChIKeyKCBIVEKGZYKONR-UHFFFAOYSA-N
MW271.18 g/mol
LogP2.94
Rot. Bonds3

About 1-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazole

1-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazole (PubChem CID 87885490) has the molecular formula C10H11BrN2S and a molecular weight of 271.18 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazole
PubChem CID87885490
Molecular FormulaC10H11BrN2S
Molecular Weight271.18 g/mol
Exact Mass269.98
IUPAC Name1-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazole
SMILESBrc1ccc(CSN2C=NCC2)cc1
InChIInChI=1S/C10H11BrN2S/c11-10-3-1-9(2-4-10)7-14-13-6-5-12-8-13/h1-4,8H,5-7H2
InChIKeyKCBIVEKGZYKONR-UHFFFAOYSA-N
XLogP2.94
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazole?
The IUPAC name of 1-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazole (CID 87885490) is 1-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazole.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazole?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazole is Brc1ccc(CSN2C=NCC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazole?
The InChIKey is KCBIVEKGZYKONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2S/c11-10-3-1-9(2-4-10)7-14-13-6-5-12-8-13/h1-4,8H,5-7H2.
What are the key properties of 1-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazole?
1-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazole has a molecular weight of 271.18 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfanyl]-4,5-dihydroimidazole is sourced from PubChem (CID 87885490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).