2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide

C14H14BrN3OS — CID 44656649

IUPAC2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide
SMILESC[n+]1c(N)n(CC(=O)c2cccs2)c2ccccc21.[Br-]
InChIInChI=1S/C14H13N3OS.BrH/c1-16-10-5-2-3-6-11(10)17(14(16)15)9-12(18)13-7-4-8-19-13;/h2-8,15H,9H2,1H3;1H
InChIKeyMLBOCVNYDUCVRF-UHFFFAOYSA-N
MW352.26 g/mol
LogP-1.00
Rot. Bonds3

About 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide

2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide (PubChem CID 44656649) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide.

Molecular Properties

Compound Name2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide
PubChem CID44656649
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC Name2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide
SMILESC[n+]1c(N)n(CC(=O)c2cccs2)c2ccccc21.[Br-]
InChIInChI=1S/C14H13N3OS.BrH/c1-16-10-5-2-3-6-11(10)17(14(16)15)9-12(18)13-7-4-8-19-13;/h2-8,15H,9H2,1H3;1H
InChIKeyMLBOCVNYDUCVRF-UHFFFAOYSA-N
XLogP-1.00
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 44656284
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4281031
2-(2-aminobenzimidazol-1-yl)-1-thiophen-2-ylethanone
CID 82358968
2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone
CID 8854526
dimethyl-(2-oxo-2-thiophen-2-ylethyl)sulfanium
CID 5200476
2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone;hydrobromide
CID 52997824
2-(benzotriazol-1-yl)-1-thiophen-2-ylethanone
CID 3700958
2-(3-butyl-2-iminobenzimidazol-1-yl)-1-thiophen-2-ylethanone
CID 2851129
1-thiophen-2-ylpropan-1-one
CID 26179
2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione
CID 7960051
2-methyl-5-(2-oxo-2-thiophen-2-ylethyl)-[1,2,4]triazino[2,3-a]benzimidazol-3-one
CID 777752
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide
CID 44656565

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide?
The IUPAC name of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide (CID 44656649) is 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide.
What is the SMILES notation for 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide?
The canonical SMILES for 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide is C[n+]1c(N)n(CC(=O)c2cccs2)c2ccccc21.[Br-].
What is the InChIKey of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide?
The InChIKey is MLBOCVNYDUCVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS.BrH/c1-16-10-5-2-3-6-11(10)17(14(16)15)9-12(18)13-7-4-8-19-13;/h2-8,15H,9H2,1H3;1H.
What are the key properties of 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide?
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide has a molecular weight of 352.26 g/mol, XLogP of -1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide is sourced from PubChem (CID 44656649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).