3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione

C13H17FN2S — CID 103462818

IUPAC3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESCCC(C)(C)Cn1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C13H17FN2S/c1-4-13(2,3)8-16-11-6-5-9(14)7-10(11)15-12(16)17/h5-7H,4,8H2,1-3H3,(H,15,17)
InChIKeyXDYVUYFXLPQGKP-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.27
Rot. Bonds3

About 3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione

3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 103462818) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione
PubChem CID103462818
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione
SMILESCCC(C)(C)Cn1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C13H17FN2S/c1-4-13(2,3)8-16-11-6-5-9(14)7-10(11)15-12(16)17/h5-7H,4,8H2,1-3H3,(H,15,17)
InChIKeyXDYVUYFXLPQGKP-UHFFFAOYSA-N
XLogP4.27
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.27
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

3-ethyl-6-fluoro-1H-benzimidazole-2-thione
CID 43660035
5,6-dichloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione
CID 103462845
5-chloro-3-(2,2-dimethylbutyl)-1H-benzimidazole-2-thione
CID 103462843
6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione
CID 113327851
3-(2,2-dimethylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501854
3-[(2,5-difluorophenyl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 63795001
3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43659824
3-(2,2-dimethylpropyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081886
2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide
CID 43661139
6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 81177160
3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-fluoro-1H-benzimidazole-2-thione
CID 106301758
6-fluoro-3-[(2-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 63302657

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione (CID 103462818) is 3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione is CCC(C)(C)Cn1c(=S)[nH]c2cc(F)ccc21.
What is the InChIKey of 3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is XDYVUYFXLPQGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-4-13(2,3)8-16-11-6-5-9(14)7-10(11)15-12(16)17/h5-7H,4,8H2,1-3H3,(H,15,17).
What are the key properties of 3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione?
3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 252.36 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutyl)-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 103462818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).