6-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione

C12H15FN2S — CID 43660732

IUPAC6-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)(C)n1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C12H15FN2S/c1-4-12(2,3)15-10-6-5-8(13)7-9(10)14-11(15)16/h5-7H,4H2,1-3H3,(H,14,16)
InChIKeyYUAYXRQYMKQLEG-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.98
Rot. Bonds2

About 6-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione

6-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 43660732) has the molecular formula C12H15FN2S and a molecular weight of 238.33 g/mol. Its IUPAC name is 6-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
PubChem CID43660732
Molecular FormulaC12H15FN2S
Molecular Weight238.33 g/mol
Exact Mass238.09
IUPAC Name6-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
SMILESCCC(C)(C)n1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C12H15FN2S/c1-4-12(2,3)15-10-6-5-8(13)7-9(10)14-11(15)16/h5-7H,4H2,1-3H3,(H,14,16)
InChIKeyYUAYXRQYMKQLEG-UHFFFAOYSA-N
XLogP3.98
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.98
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 6-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione (CID 43660732) is 6-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione is CCC(C)(C)n1c(=S)[nH]c2cc(F)ccc21.
What is the InChIKey of 6-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is YUAYXRQYMKQLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2S/c1-4-12(2,3)15-10-6-5-8(13)7-9(10)14-11(15)16/h5-7H,4H2,1-3H3,(H,14,16).
What are the key properties of 6-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione?
6-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 238.33 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43660732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).