3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione

C12H8BrIN2S2 — CID 66082521

IUPAC3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(I)ccc2n1Cc1cc(Br)cs1
InChIInChI=1S/C12H8BrIN2S2/c13-7-3-9(18-6-7)5-16-11-2-1-8(14)4-10(11)15-12(16)17/h1-4,6H,5H2,(H,15,17)
InChIKeyOERBPXYRDOSTNW-UHFFFAOYSA-N
MW451.15 g/mol
LogP5.18
Rot. Bonds2

About 3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione

3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione (PubChem CID 66082521) has the molecular formula C12H8BrIN2S2 and a molecular weight of 451.15 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione
PubChem CID66082521
Molecular FormulaC12H8BrIN2S2
Molecular Weight451.15 g/mol
Exact Mass449.84
IUPAC Name3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(I)ccc2n1Cc1cc(Br)cs1
InChIInChI=1S/C12H8BrIN2S2/c13-7-3-9(18-6-7)5-16-11-2-1-8(14)4-10(11)15-12(16)17/h1-4,6H,5H2,(H,15,17)
InChIKeyOERBPXYRDOSTNW-UHFFFAOYSA-N
XLogP5.18
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.15
LogP ≤ 55.18
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-[(4-fluorophenyl)methyl]-6-iodo-1H-benzimidazole-2-thione
CID 66063923
3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione
CID 106034916
6-iodo-3-(pyridin-4-ylmethyl)-1H-benzimidazole-2-thione
CID 66063932
3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081336
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
6-iodo-3-[(4-propan-2-ylphenyl)methyl]-1H-benzimidazole-2-thione
CID 66081315
6-bromo-3-[(4,5-dimethylthiophen-2-yl)methyl]-1H-benzimidazole-2-thione
CID 65245633
3-hexyl-6-iodo-1H-benzimidazole-2-thione
CID 66081531
6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione
CID 113487852
6-iodo-3-(oxolan-3-ylmethyl)-1H-benzimidazole-2-thione
CID 66081717
3-[2-(4-chlorophenyl)ethyl]-6-iodo-1H-benzimidazole-2-thione
CID 66082679

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione (CID 66082521) is 3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione is S=c1[nH]c2cc(I)ccc2n1Cc1cc(Br)cs1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is OERBPXYRDOSTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrIN2S2/c13-7-3-9(18-6-7)5-16-11-2-1-8(14)4-10(11)15-12(16)17/h1-4,6H,5H2,(H,15,17).
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione?
3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 451.15 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl]-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 66082521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).