6-fluoro-5-methoxy-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione

C14H19FN2OS — CID 55215689

IUPAC6-fluoro-5-methoxy-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione
SMILESCCC(C(C)C)n1c(=S)[nH]c2cc(F)c(OC)cc21
InChIInChI=1S/C14H19FN2OS/c1-5-11(8(2)3)17-12-7-13(18-4)9(15)6-10(12)16-14(17)19/h6-8,11H,5H2,1-4H3,(H,16,19)
InChIKeyZCYRTYNBJVKTJA-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.45
Rot. Bonds4

About 6-fluoro-5-methoxy-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione

6-fluoro-5-methoxy-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione (PubChem CID 55215689) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methoxy-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione
PubChem CID55215689
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name6-fluoro-5-methoxy-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione
SMILESCCC(C(C)C)n1c(=S)[nH]c2cc(F)c(OC)cc21
InChIInChI=1S/C14H19FN2OS/c1-5-11(8(2)3)17-12-7-13(18-4)9(15)6-10(12)16-14(17)19/h6-8,11H,5H2,1-4H3,(H,16,19)
InChIKeyZCYRTYNBJVKTJA-UHFFFAOYSA-N
XLogP4.45
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-5-methoxy-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methoxy-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione (CID 55215689) is 6-fluoro-5-methoxy-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methoxy-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methoxy-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione is CCC(C(C)C)n1c(=S)[nH]c2cc(F)c(OC)cc21.
What is the InChIKey of 6-fluoro-5-methoxy-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione?
The InChIKey is ZCYRTYNBJVKTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-5-11(8(2)3)17-12-7-13(18-4)9(15)6-10(12)16-14(17)19/h6-8,11H,5H2,1-4H3,(H,16,19).
What are the key properties of 6-fluoro-5-methoxy-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione?
6-fluoro-5-methoxy-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione has a molecular weight of 282.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methoxy-3-(2-methylpentan-3-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 55215689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).