5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione

C12H10FIN4OS — CID 106419452

IUPAC5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1noc(CCn2c(=S)[nH]c3cc(I)c(F)cc32)n1
InChIInChI=1S/C12H10FIN4OS/c1-6-15-11(19-17-6)2-3-18-10-4-7(13)8(14)5-9(10)16-12(18)20/h4-5H,2-3H2,1H3,(H,16,20)
InChIKeyQDKQAYLHKHGLBZ-UHFFFAOYSA-N
MW404.21 g/mol
LogP3.38
Rot. Bonds3

About 5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione

5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 106419452) has the molecular formula C12H10FIN4OS and a molecular weight of 404.21 g/mol. Its IUPAC name is 5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID106419452
Molecular FormulaC12H10FIN4OS
Molecular Weight404.21 g/mol
Exact Mass403.96
IUPAC Name5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCc1noc(CCn2c(=S)[nH]c3cc(I)c(F)cc32)n1
InChIInChI=1S/C12H10FIN4OS/c1-6-15-11(19-17-6)2-3-18-10-4-7(13)8(14)5-9(10)16-12(18)20/h4-5H,2-3H2,1H3,(H,16,20)
InChIKeyQDKQAYLHKHGLBZ-UHFFFAOYSA-N
XLogP3.38
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione (CID 106419452) is 5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione is Cc1noc(CCn2c(=S)[nH]c3cc(I)c(F)cc32)n1.
What is the InChIKey of 5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is QDKQAYLHKHGLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FIN4OS/c1-6-15-11(19-17-6)2-3-18-10-4-7(13)8(14)5-9(10)16-12(18)20/h4-5H,2-3H2,1H3,(H,16,20).
What are the key properties of 5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione?
5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 404.21 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106419452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).