3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione

C13H10BrIN2S2 — CID 106034916

IUPAC3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(I)ccc2n1CCc1ccc(Br)s1
InChIInChI=1S/C13H10BrIN2S2/c14-12-4-2-9(19-12)5-6-17-11-3-1-8(15)7-10(11)16-13(17)18/h1-4,7H,5-6H2,(H,16,18)
InChIKeyHPHXHELKKLBFCQ-UHFFFAOYSA-N
MW465.18 g/mol
LogP5.37
Rot. Bonds3

About 3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione

3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione (PubChem CID 106034916) has the molecular formula C13H10BrIN2S2 and a molecular weight of 465.18 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione
PubChem CID106034916
Molecular FormulaC13H10BrIN2S2
Molecular Weight465.18 g/mol
Exact Mass463.85
IUPAC Name3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(I)ccc2n1CCc1ccc(Br)s1
InChIInChI=1S/C13H10BrIN2S2/c14-12-4-2-9(19-12)5-6-17-11-3-1-8(15)7-10(11)16-13(17)18/h1-4,7H,5-6H2,(H,16,18)
InChIKeyHPHXHELKKLBFCQ-UHFFFAOYSA-N
XLogP5.37
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.18
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione
CID 106034797
3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106034852
3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione
CID 66082521
3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione
CID 66082679
6-bromo-3-[2-(5-bromothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106034934
3-hexyl-6-iodo-1H-benzimidazole-2-thione
CID 66081531
3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081886
6-iodo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 66066675
3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081336
5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 116737748
6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione
CID 66063932
6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 81178039

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione (CID 106034916) is 3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione is S=c1[nH]c2cc(I)ccc2n1CCc1ccc(Br)s1.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is HPHXHELKKLBFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrIN2S2/c14-12-4-2-9(19-12)5-6-17-11-3-1-8(15)7-10(11)16-13(17)18/h1-4,7H,5-6H2,(H,16,18).
What are the key properties of 3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione?
3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 465.18 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 106034916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).