3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione

C13H6Cl2FIN2S — CID 66099950

IUPAC3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1I)[nH]c(=S)n2-c1cccc(Cl)c1Cl
InChIInChI=1S/C13H6Cl2FIN2S/c14-6-2-1-3-10(12(6)15)19-11-4-7(16)8(17)5-9(11)18-13(19)20/h1-5H,(H,18,20)
InChIKeyUHMVBONSWLDQCK-UHFFFAOYSA-N
MW439.08 g/mol
LogP5.74
Rot. Bonds1

About 3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione

3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione (PubChem CID 66099950) has the molecular formula C13H6Cl2FIN2S and a molecular weight of 439.08 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
PubChem CID66099950
Molecular FormulaC13H6Cl2FIN2S
Molecular Weight439.08 g/mol
Exact Mass437.87
IUPAC Name3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1I)[nH]c(=S)n2-c1cccc(Cl)c1Cl
InChIInChI=1S/C13H6Cl2FIN2S/c14-6-2-1-3-10(12(6)15)19-11-4-7(16)8(17)5-9(11)18-13(19)20/h1-5H,(H,18,20)
InChIKeyUHMVBONSWLDQCK-UHFFFAOYSA-N
XLogP5.74
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.08
LogP ≤ 55.74
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

3-(3-chloro-2-methylphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66100339
3-(3-chlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66100730
3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66099949
6-chloro-5-fluoro-3-(2-iodophenyl)-1H-benzimidazole-2-thione
CID 66076887
5-bromo-3-(2-bromo-3-chlorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 103480565
6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66087047
3-(2-ethoxyphenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66101910
6-chloro-5-fluoro-3-(3-iodophenyl)-1H-benzimidazole-2-thione
CID 66076885
3-(2-chlorophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599271
5-bromo-6-fluoro-3-(2-fluorophenyl)-1H-benzimidazole-2-thione
CID 116737461
3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102124
5-fluoro-6-iodo-3-(4-methoxy-3-methylphenyl)-1H-benzimidazole-2-thione
CID 66099769

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione (CID 66099950) is 3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione is Fc1cc2c(cc1I)[nH]c(=S)n2-c1cccc(Cl)c1Cl.
What is the InChIKey of 3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is UHMVBONSWLDQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2FIN2S/c14-6-2-1-3-10(12(6)15)19-11-4-7(16)8(17)5-9(11)18-13(19)20/h1-5H,(H,18,20).
What are the key properties of 3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 439.08 g/mol, XLogP of 5.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 66099950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).