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

C11H9FN4OS — CID 62378047

IUPAC5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1noc(Cn2c(=S)[nH]c3ccc(F)cc32)n1
InChIInChI=1S/C11H9FN4OS/c1-6-13-10(17-15-6)5-16-9-4-7(12)2-3-8(9)14-11(16)18/h2-4H,5H2,1H3,(H,14,18)
InChIKeyTVPQNQPVFXHQBA-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.58
Rot. Bonds2

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

5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 62378047) has the molecular formula C11H9FN4OS and a molecular weight of 264.29 g/mol. Its IUPAC name is 5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID62378047
Molecular FormulaC11H9FN4OS
Molecular Weight264.29 g/mol
Exact Mass264.05
IUPAC Name5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1noc(Cn2c(=S)[nH]c3ccc(F)cc32)n1
InChIInChI=1S/C11H9FN4OS/c1-6-13-10(17-15-6)5-16-9-4-7(12)2-3-8(9)14-11(16)18/h2-4H,5H2,1H3,(H,14,18)
InChIKeyTVPQNQPVFXHQBA-UHFFFAOYSA-N
XLogP2.58
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione (CID 62378047) is 5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione is Cc1noc(Cn2c(=S)[nH]c3ccc(F)cc32)n1.
What is the InChIKey of 5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is TVPQNQPVFXHQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4OS/c1-6-13-10(17-15-6)5-16-9-4-7(12)2-3-8(9)14-11(16)18/h2-4H,5H2,1H3,(H,14,18).
What are the key properties of 5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 264.29 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 62378047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).