4-(bromomethyl)-1-[(4,5-dimethylthiophen-3-yl)methyl]imidazole

C11H13BrN2S — CID 130815479

IUPAC4-(bromomethyl)-1-[(4,5-dimethylthiophen-3-yl)methyl]imidazole
SMILESCc1scc(Cn2cnc(CBr)c2)c1C
InChIInChI=1S/C11H13BrN2S/c1-8-9(2)15-6-10(8)4-14-5-11(3-12)13-7-14/h5-7H,3-4H2,1-2H3
InChIKeyQNNTWYVHSUHXJA-UHFFFAOYSA-N
MW285.21 g/mol
LogP3.50
Rot. Bonds3

About 4-(bromomethyl)-1-[(4,5-dimethylthiophen-3-yl)methyl]imidazole

4-(bromomethyl)-1-[(4,5-dimethylthiophen-3-yl)methyl]imidazole (PubChem CID 130815479) has the molecular formula C11H13BrN2S and a molecular weight of 285.21 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(4,5-dimethylthiophen-3-yl)methyl]imidazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(4,5-dimethylthiophen-3-yl)methyl]imidazole
PubChem CID130815479
Molecular FormulaC11H13BrN2S
Molecular Weight285.21 g/mol
Exact Mass284.00
IUPAC Name4-(bromomethyl)-1-[(4,5-dimethylthiophen-3-yl)methyl]imidazole
SMILESCc1scc(Cn2cnc(CBr)c2)c1C
InChIInChI=1S/C11H13BrN2S/c1-8-9(2)15-6-10(8)4-14-5-11(3-12)13-7-14/h5-7H,3-4H2,1-2H3
InChIKeyQNNTWYVHSUHXJA-UHFFFAOYSA-N
XLogP3.50
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[(4,5-dimethylthiophen-3-yl)methyl]imidazole?
The IUPAC name of 4-(bromomethyl)-1-[(4,5-dimethylthiophen-3-yl)methyl]imidazole (CID 130815479) is 4-(bromomethyl)-1-[(4,5-dimethylthiophen-3-yl)methyl]imidazole.
What is the SMILES notation for 4-(bromomethyl)-1-[(4,5-dimethylthiophen-3-yl)methyl]imidazole?
The canonical SMILES for 4-(bromomethyl)-1-[(4,5-dimethylthiophen-3-yl)methyl]imidazole is Cc1scc(Cn2cnc(CBr)c2)c1C.
What is the InChIKey of 4-(bromomethyl)-1-[(4,5-dimethylthiophen-3-yl)methyl]imidazole?
The InChIKey is QNNTWYVHSUHXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2S/c1-8-9(2)15-6-10(8)4-14-5-11(3-12)13-7-14/h5-7H,3-4H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1-[(4,5-dimethylthiophen-3-yl)methyl]imidazole?
4-(bromomethyl)-1-[(4,5-dimethylthiophen-3-yl)methyl]imidazole has a molecular weight of 285.21 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(4,5-dimethylthiophen-3-yl)methyl]imidazole is sourced from PubChem (CID 130815479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).