3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione

C11H12FIN2S — CID 66102291

IUPAC3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESCCC(C)n1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C11H12FIN2S/c1-3-6(2)15-10-4-7(12)8(13)5-9(10)14-11(15)16/h4-6H,3H2,1-2H3,(H,14,16)
InChIKeyFZWXLXJDIJUQPK-UHFFFAOYSA-N
MW350.20 g/mol
LogP4.41
Rot. Bonds2

About 3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione

3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione (PubChem CID 66102291) has the molecular formula C11H12FIN2S and a molecular weight of 350.20 g/mol. Its IUPAC name is 3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione
PubChem CID66102291
Molecular FormulaC11H12FIN2S
Molecular Weight350.20 g/mol
Exact Mass349.97
IUPAC Name3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione
SMILESCCC(C)n1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C11H12FIN2S/c1-3-6(2)15-10-4-7(12)8(13)5-9(10)14-11(15)16/h4-6H,3H2,1-2H3,(H,14,16)
InChIKeyFZWXLXJDIJUQPK-UHFFFAOYSA-N
XLogP4.41
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-6-iodo-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 66100129
3-[1-(3-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102318
5-bromo-6-fluoro-3-(1-methylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
CID 116737904
3-[1-(2-chlorophenyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102124
3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66101897
6-bromo-5-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 66088015
3-(3-ethylpentan-2-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592317
6-bromo-5-fluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 66088418
3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 113475610
6-fluoro-5-methoxy-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 63925915
6-fluoro-5-methyl-3-propan-2-yl-1H-benzimidazole-2-thione
CID 103591961
5-bromo-6-fluoro-3-[1-(1,3-thiazol-2-yl)propyl]-1H-benzimidazole-2-thione
CID 116737755

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione (CID 66102291) is 3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione is CCC(C)n1c(=S)[nH]c2cc(I)c(F)cc21.
What is the InChIKey of 3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is FZWXLXJDIJUQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FIN2S/c1-3-6(2)15-10-4-7(12)8(13)5-9(10)14-11(15)16/h4-6H,3H2,1-2H3,(H,14,16).
What are the key properties of 3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione?
3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 350.20 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 66102291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).