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

C11H8FIN4OS — CID 66100562

IUPAC5-fluoro-6-iodo-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1noc(Cn2c(=S)[nH]c3cc(I)c(F)cc32)n1
InChIInChI=1S/C11H8FIN4OS/c1-5-14-10(18-16-5)4-17-9-2-6(12)7(13)3-8(9)15-11(17)19/h2-3H,4H2,1H3,(H,15,19)
InChIKeyRUSBZIQIYKNMTM-UHFFFAOYSA-N
MW390.18 g/mol
LogP3.18
Rot. Bonds2

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

5-fluoro-6-iodo-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 66100562) has the molecular formula C11H8FIN4OS and a molecular weight of 390.18 g/mol. Its IUPAC name is 5-fluoro-6-iodo-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-6-iodo-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID66100562
Molecular FormulaC11H8FIN4OS
Molecular Weight390.18 g/mol
Exact Mass389.94
IUPAC Name5-fluoro-6-iodo-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1noc(Cn2c(=S)[nH]c3cc(I)c(F)cc32)n1
InChIInChI=1S/C11H8FIN4OS/c1-5-14-10(18-16-5)4-17-9-2-6(12)7(13)3-8(9)15-11(17)19/h2-3H,4H2,1H3,(H,15,19)
InChIKeyRUSBZIQIYKNMTM-UHFFFAOYSA-N
XLogP3.18
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.18
LogP ≤ 53.18
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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-6-iodo-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione (CID 66100562) is 5-fluoro-6-iodo-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-6-iodo-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-6-iodo-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione is Cc1noc(Cn2c(=S)[nH]c3cc(I)c(F)cc32)n1.
What is the InChIKey of 5-fluoro-6-iodo-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is RUSBZIQIYKNMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FIN4OS/c1-5-14-10(18-16-5)4-17-9-2-6(12)7(13)3-8(9)15-11(17)19/h2-3H,4H2,1H3,(H,15,19).
What are the key properties of 5-fluoro-6-iodo-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
5-fluoro-6-iodo-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 390.18 g/mol, XLogP of 3.18, 2 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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 66100562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).