7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione

C13H17FN2S — CID 63545490

IUPAC7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
SMILESCCCCC(C)n1c(=S)[nH]c2c(F)cccc21
InChIInChI=1S/C13H17FN2S/c1-3-4-6-9(2)16-11-8-5-7-10(14)12(11)15-13(16)17/h5,7-9H,3-4,6H2,1-2H3,(H,15,17)
InChIKeyGILIKFVBOUOQSJ-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.59
Rot. Bonds4

About 7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione

7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione (PubChem CID 63545490) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
PubChem CID63545490
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
SMILESCCCCC(C)n1c(=S)[nH]c2c(F)cccc21
InChIInChI=1S/C13H17FN2S/c1-3-4-6-9(2)16-11-8-5-7-10(14)12(11)15-13(16)17/h5,7-9H,3-4,6H2,1-2H3,(H,15,17)
InChIKeyGILIKFVBOUOQSJ-UHFFFAOYSA-N
XLogP4.59
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.59
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

7-fluoro-3-(4-methylsulfanylbutan-2-yl)-1H-benzimidazole-2-thione
CID 113477786
7-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 104836332
7-fluoro-3-[1-(4-fluorophenyl)propan-2-yl]-1H-benzimidazole-2-thione
CID 63545861
7-fluoro-3-(1-thiophen-2-ylbutyl)-1H-benzimidazole-2-thione
CID 63546020
7-chloro-3-pentan-2-yl-1H-benzimidazole-2-thione
CID 104836127
6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545133
6-chloro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545312
7-fluoro-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 60790254
1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 106019425
6-chloro-3-octan-2-yl-1H-benzimidazole-2-thione
CID 55221065
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-7-fluoro-1H-benzimidazole-2-thione
CID 79242526
7-fluoro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114113671

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione?
The IUPAC name of 7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione (CID 63545490) is 7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione?
The canonical SMILES for 7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione is CCCCC(C)n1c(=S)[nH]c2c(F)cccc21.
What is the InChIKey of 7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione?
The InChIKey is GILIKFVBOUOQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-3-4-6-9(2)16-11-8-5-7-10(14)12(11)15-13(16)17/h5,7-9H,3-4,6H2,1-2H3,(H,15,17).
What are the key properties of 7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione?
7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione has a molecular weight of 252.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione is sourced from PubChem (CID 63545490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).