6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione

C13H6F3IN2S — CID 66080924

IUPAC6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione
SMILESFc1cc(F)c(-n2c(=S)[nH]c3cc(I)ccc32)cc1F
InChIInChI=1S/C13H6F3IN2S/c14-7-4-9(16)12(5-8(7)15)19-11-2-1-6(17)3-10(11)18-13(19)20/h1-5H,(H,18,20)
InChIKeyKDOFKDSLMJXZIZ-UHFFFAOYSA-N
MW406.17 g/mol
LogP4.71
Rot. Bonds1

About 6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione

6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione (PubChem CID 66080924) has the molecular formula C13H6F3IN2S and a molecular weight of 406.17 g/mol. Its IUPAC name is 6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione
PubChem CID66080924
Molecular FormulaC13H6F3IN2S
Molecular Weight406.17 g/mol
Exact Mass405.92
IUPAC Name6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione
SMILESFc1cc(F)c(-n2c(=S)[nH]c3cc(I)ccc32)cc1F
InChIInChI=1S/C13H6F3IN2S/c14-7-4-9(16)12(5-8(7)15)19-11-2-1-6(17)3-10(11)18-13(19)20/h1-5H,(H,18,20)
InChIKeyKDOFKDSLMJXZIZ-UHFFFAOYSA-N
XLogP4.71
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.17
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 107613775
3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione
CID 104727527
3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione
CID 103586537
6-iodo-3-(3-iodophenyl)-1H-benzimidazole-2-thione
CID 66064909
3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
CID 66065303
3-(2-fluoro-5-methylphenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43660881
3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione
CID 66065495
3-(5-bromo-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661116
6-chloro-3-(4-iodophenyl)-1H-benzimidazole-2-thione
CID 43659435
3-(5-chloro-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661017
6-fluoro-3-(3-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 55221176
6-bromo-3-(2,5-difluoro-4-methylphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 103586540

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione (CID 66080924) is 6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione is Fc1cc(F)c(-n2c(=S)[nH]c3cc(I)ccc32)cc1F.
What is the InChIKey of 6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione?
The InChIKey is KDOFKDSLMJXZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3IN2S/c14-7-4-9(16)12(5-8(7)15)19-11-2-1-6(17)3-10(11)18-13(19)20/h1-5H,(H,18,20).
What are the key properties of 6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione?
6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione has a molecular weight of 406.17 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66080924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).