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

C12H11FN4OS — CID 103592229

IUPAC6-fluoro-5-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1noc(Cn2c(=S)[nH]c3cc(F)c(C)cc32)n1
InChIInChI=1S/C12H11FN4OS/c1-6-3-10-9(4-8(6)13)15-12(19)17(10)5-11-14-7(2)16-18-11/h3-4H,5H2,1-2H3,(H,15,19)
InChIKeyHMDQPEGEGCDQAI-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.89
Rot. Bonds2

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

6-fluoro-5-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 103592229) has the molecular formula C12H11FN4OS and a molecular weight of 278.31 g/mol. Its IUPAC name is 6-fluoro-5-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID103592229
Molecular FormulaC12H11FN4OS
Molecular Weight278.31 g/mol
Exact Mass278.06
IUPAC Name6-fluoro-5-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione
SMILESCc1noc(Cn2c(=S)[nH]c3cc(F)c(C)cc32)n1
InChIInChI=1S/C12H11FN4OS/c1-6-3-10-9(4-8(6)13)15-12(19)17(10)5-11-14-7(2)16-18-11/h3-4H,5H2,1-2H3,(H,15,19)
InChIKeyHMDQPEGEGCDQAI-UHFFFAOYSA-N
XLogP2.89
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.89
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-5-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione (CID 103592229) is 6-fluoro-5-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione is Cc1noc(Cn2c(=S)[nH]c3cc(F)c(C)cc32)n1.
What is the InChIKey of 6-fluoro-5-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is HMDQPEGEGCDQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4OS/c1-6-3-10-9(4-8(6)13)15-12(19)17(10)5-11-14-7(2)16-18-11/h3-4H,5H2,1-2H3,(H,15,19).
What are the key properties of 6-fluoro-5-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione?
6-fluoro-5-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 278.31 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).