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

C11H9FN4OS — CID 106405378

IUPAC6-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1nc(Cn2c(=S)[nH]c3cc(F)ccc32)no1
InChIInChI=1S/C11H9FN4OS/c1-6-13-10(15-17-6)5-16-9-3-2-7(12)4-8(9)14-11(16)18/h2-4H,5H2,1H3,(H,14,18)
InChIKeyKXEPCFLJZCERNY-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.58
Rot. Bonds2

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

6-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 106405378) has the molecular formula C11H9FN4OS and a molecular weight of 264.29 g/mol. Its IUPAC name is 6-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID106405378
Molecular FormulaC11H9FN4OS
Molecular Weight264.29 g/mol
Exact Mass264.05
IUPAC Name6-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1nc(Cn2c(=S)[nH]c3cc(F)ccc32)no1
InChIInChI=1S/C11H9FN4OS/c1-6-13-10(15-17-6)5-16-9-3-2-7(12)4-8(9)14-11(16)18/h2-4H,5H2,1H3,(H,14,18)
InChIKeyKXEPCFLJZCERNY-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 6-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione (CID 106405378) is 6-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione is Cc1nc(Cn2c(=S)[nH]c3cc(F)ccc32)no1.
What is the InChIKey of 6-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is KXEPCFLJZCERNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4OS/c1-6-13-10(15-17-6)5-16-9-3-2-7(12)4-8(9)14-11(16)18/h2-4H,5H2,1H3,(H,14,18).
What are the key properties of 6-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione?
6-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-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 6-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106405378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).