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

C13H17FN2S — CID 63545133

IUPAC6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
SMILESCCCCC(C)n1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C13H17FN2S/c1-3-4-5-9(2)16-12-7-6-10(14)8-11(12)15-13(16)17/h6-9H,3-5H2,1-2H3,(H,15,17)
InChIKeyXJPHSFCZRWOAJR-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.59
Rot. Bonds4

About 6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione

6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione (PubChem CID 63545133) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
PubChem CID63545133
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
SMILESCCCCC(C)n1c(=S)[nH]c2cc(F)ccc21
InChIInChI=1S/C13H17FN2S/c1-3-4-5-9(2)16-12-7-6-10(14)8-11(12)15-13(16)17/h6-9H,3-5H2,1-2H3,(H,15,17)
InChIKeyXJPHSFCZRWOAJR-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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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione (CID 63545133) is 6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione is CCCCC(C)n1c(=S)[nH]c2cc(F)ccc21.
What is the InChIKey of 6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione?
The InChIKey is XJPHSFCZRWOAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-3-4-5-9(2)16-12-7-6-10(14)8-11(12)15-13(16)17/h6-9H,3-5H2,1-2H3,(H,15,17).
What are the key properties of 6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione?
6-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 6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione is sourced from PubChem (CID 63545133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).