6-iodo-3-(3-iodophenyl)-1H-benzimidazole-2-thione

C13H8I2N2S — CID 66064909

IUPAC6-iodo-3-(3-iodophenyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(I)ccc2n1-c1cccc(I)c1
InChIInChI=1S/C13H8I2N2S/c14-8-2-1-3-10(6-8)17-12-5-4-9(15)7-11(12)16-13(17)18/h1-7H,(H,16,18)
InChIKeyHXALLJKMLLANHC-UHFFFAOYSA-N
MW478.10 g/mol
LogP4.90
Rot. Bonds1

About 6-iodo-3-(3-iodophenyl)-1H-benzimidazole-2-thione

6-iodo-3-(3-iodophenyl)-1H-benzimidazole-2-thione (PubChem CID 66064909) has the molecular formula C13H8I2N2S and a molecular weight of 478.10 g/mol. Its IUPAC name is 6-iodo-3-(3-iodophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-iodo-3-(3-iodophenyl)-1H-benzimidazole-2-thione
PubChem CID66064909
Molecular FormulaC13H8I2N2S
Molecular Weight478.10 g/mol
Exact Mass477.85
IUPAC Name6-iodo-3-(3-iodophenyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(I)ccc2n1-c1cccc(I)c1
InChIInChI=1S/C13H8I2N2S/c14-8-2-1-3-10(6-8)17-12-5-4-9(15)7-11(12)16-13(17)18/h1-7H,(H,16,18)
InChIKeyHXALLJKMLLANHC-UHFFFAOYSA-N
XLogP4.90
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.10
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione
CID 66064722
3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione
CID 66065495
6-chloro-5-fluoro-3-(3-iodophenyl)-1H-benzimidazole-2-thione
CID 66076885
3-(3-iodophenyl)-4-methyl-1H-benzimidazole-2-thione
CID 113333916
6-chloro-3-(4-iodophenyl)-1H-benzimidazole-2-thione
CID 43659435
6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 66080882
6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione
CID 66080924
6-fluoro-3-(3-methylphenyl)-1H-benzimidazole-2-thione
CID 43660815
3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione
CID 104727527
3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 29067670
6-bromo-3-[3-(dimethylamino)phenyl]-1H-benzimidazole-2-thione
CID 115378595
3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66100730

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(3-iodophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-iodo-3-(3-iodophenyl)-1H-benzimidazole-2-thione (CID 66064909) is 6-iodo-3-(3-iodophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-iodo-3-(3-iodophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-iodo-3-(3-iodophenyl)-1H-benzimidazole-2-thione is S=c1[nH]c2cc(I)ccc2n1-c1cccc(I)c1.
What is the InChIKey of 6-iodo-3-(3-iodophenyl)-1H-benzimidazole-2-thione?
The InChIKey is HXALLJKMLLANHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8I2N2S/c14-8-2-1-3-10(6-8)17-12-5-4-9(15)7-11(12)16-13(17)18/h1-7H,(H,16,18).
What are the key properties of 6-iodo-3-(3-iodophenyl)-1H-benzimidazole-2-thione?
6-iodo-3-(3-iodophenyl)-1H-benzimidazole-2-thione has a molecular weight of 478.10 g/mol, XLogP of 4.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(3-iodophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66064909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).