3-butyl-5-fluoro-1H-benzimidazole-2-thione

C11H13FN2S — CID 62377152

IUPAC3-butyl-5-fluoro-1H-benzimidazole-2-thione
SMILESCCCCn1c(=S)[nH]c2ccc(F)cc21
InChIInChI=1S/C11H13FN2S/c1-2-3-6-14-10-7-8(12)4-5-9(10)13-11(14)15/h4-5,7H,2-3,6H2,1H3,(H,13,15)
InChIKeyXCRYWAOEQBGLMM-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.64
Rot. Bonds3

About 3-butyl-5-fluoro-1H-benzimidazole-2-thione

3-butyl-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 62377152) has the molecular formula C11H13FN2S and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-butyl-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-butyl-5-fluoro-1H-benzimidazole-2-thione
PubChem CID62377152
Molecular FormulaC11H13FN2S
Molecular Weight224.30 g/mol
Exact Mass224.08
IUPAC Name3-butyl-5-fluoro-1H-benzimidazole-2-thione
SMILESCCCCn1c(=S)[nH]c2ccc(F)cc21
InChIInChI=1S/C11H13FN2S/c1-2-3-6-14-10-7-8(12)4-5-9(10)13-11(14)15/h4-5,7H,2-3,6H2,1H3,(H,13,15)
InChIKeyXCRYWAOEQBGLMM-UHFFFAOYSA-N
XLogP3.64
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-butyl-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-butyl-5-fluoro-1H-benzimidazole-2-thione (CID 62377152) is 3-butyl-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-butyl-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-butyl-5-fluoro-1H-benzimidazole-2-thione is CCCCn1c(=S)[nH]c2ccc(F)cc21.
What is the InChIKey of 3-butyl-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is XCRYWAOEQBGLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2S/c1-2-3-6-14-10-7-8(12)4-5-9(10)13-11(14)15/h4-5,7H,2-3,6H2,1H3,(H,13,15).
What are the key properties of 3-butyl-5-fluoro-1H-benzimidazole-2-thione?
3-butyl-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 224.30 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 62377152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).