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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Related Compounds

5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione
CID 62378551
5-methoxy-3-octyl-1H-benzimidazole-2-thione
CID 115569102
5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione
CID 55067546
3-(2-cyclohexylethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 63545469
2-[2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethoxy]acetamide
CID 106236115
6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
CID 115569113
5-fluoro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419428
5-fluoro-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 62376136
3-ethyl-6-fluoro-1H-benzimidazole-2-thione
CID 43660035
5,6-dichloro-3-octyl-1H-benzimidazole-2-thione
CID 115569109
6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione
CID 113327851
3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 106034306

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).