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

C12H11FN4S — CID 62376136

IUPAC5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
SMILESCn1cc(Cn2c(=S)[nH]c3ccc(F)cc32)cn1
InChIInChI=1S/C12H11FN4S/c1-16-6-8(5-14-16)7-17-11-4-9(13)2-3-10(11)15-12(17)18/h2-6H,7H2,1H3,(H,15,18)
InChIKeyHZOWBMUDEQFZLD-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.62
Rot. Bonds2

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

5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 62376136) has the molecular formula C12H11FN4S and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID62376136
Molecular FormulaC12H11FN4S
Molecular Weight262.31 g/mol
Exact Mass262.07
IUPAC Name5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
SMILESCn1cc(Cn2c(=S)[nH]c3ccc(F)cc32)cn1
InChIInChI=1S/C12H11FN4S/c1-16-6-8(5-14-16)7-17-11-4-9(13)2-3-10(11)15-12(17)18/h2-6H,7H2,1H3,(H,15,18)
InChIKeyHZOWBMUDEQFZLD-UHFFFAOYSA-N
XLogP2.62
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione (CID 62376136) is 5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione is Cn1cc(Cn2c(=S)[nH]c3ccc(F)cc32)cn1.
What is the InChIKey of 5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is HZOWBMUDEQFZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4S/c1-16-6-8(5-14-16)7-17-11-4-9(13)2-3-10(11)15-12(17)18/h2-6H,7H2,1H3,(H,15,18).
What are the key properties of 5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione?
5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 262.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 62376136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).