[[6-(2-fluoropropan-2-yl)-1-hydroxypyridin-1-ium-3-yl]methyl-methyl-oxo-λ6-sulfanylidene]urea

C11H17FN3O3S+ — CID 146357802

IUPAC[[6-(2-fluoropropan-2-yl)-1-hydroxypyridin-1-ium-3-yl]methyl-methyl-oxo-λ6-sulfanylidene]urea
SMILESCC(C)(F)c1ccc(CS(C)(=O)=NC(N)=O)c[n+]1O
InChIInChI=1S/C11H16FN3O3S/c1-11(2,12)9-5-4-8(6-15(9)17)7-19(3,18)14-10(13)16/h4-6H,7H2,1-3H3,(H2-,13,16,17)/p+1
InChIKeyUAPXGFZRZWRGNY-UHFFFAOYSA-O
MW290.34 g/mol
LogP1.09
Rot. Bonds3

About [[6-(2-fluoropropan-2-yl)-1-hydroxypyridin-1-ium-3-yl]methyl-methyl-oxo-λ6-sulfanylidene]urea

[[6-(2-fluoropropan-2-yl)-1-hydroxypyridin-1-ium-3-yl]methyl-methyl-oxo-λ6-sulfanylidene]urea (PubChem CID 146357802) has the molecular formula C11H17FN3O3S+ and a molecular weight of 290.34 g/mol. Its IUPAC name is [[6-(2-fluoropropan-2-yl)-1-hydroxypyridin-1-ium-3-yl]methyl-methyl-oxo-λ6-sulfanylidene]urea.

Molecular Properties

Compound Name[[6-(2-fluoropropan-2-yl)-1-hydroxypyridin-1-ium-3-yl]methyl-methyl-oxo-λ6-sulfanylidene]urea
PubChem CID146357802
Molecular FormulaC11H17FN3O3S+
Molecular Weight290.34 g/mol
Exact Mass290.10
IUPAC Name[[6-(2-fluoropropan-2-yl)-1-hydroxypyridin-1-ium-3-yl]methyl-methyl-oxo-λ6-sulfanylidene]urea
SMILESCC(C)(F)c1ccc(CS(C)(=O)=NC(N)=O)c[n+]1O
InChIInChI=1S/C11H16FN3O3S/c1-11(2,12)9-5-4-8(6-15(9)17)7-19(3,18)14-10(13)16/h4-6H,7H2,1-3H3,(H2-,13,16,17)/p+1
InChIKeyUAPXGFZRZWRGNY-UHFFFAOYSA-O
XLogP1.09
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[6-(2-fluoropropan-2-yl)-1-hydroxypyridin-1-ium-3-yl]methyl-methyl-oxo-λ6-sulfanylidene]urea?
The IUPAC name of [[6-(2-fluoropropan-2-yl)-1-hydroxypyridin-1-ium-3-yl]methyl-methyl-oxo-λ6-sulfanylidene]urea (CID 146357802) is [[6-(2-fluoropropan-2-yl)-1-hydroxypyridin-1-ium-3-yl]methyl-methyl-oxo-λ6-sulfanylidene]urea.
What is the SMILES notation for [[6-(2-fluoropropan-2-yl)-1-hydroxypyridin-1-ium-3-yl]methyl-methyl-oxo-λ6-sulfanylidene]urea?
The canonical SMILES for [[6-(2-fluoropropan-2-yl)-1-hydroxypyridin-1-ium-3-yl]methyl-methyl-oxo-λ6-sulfanylidene]urea is CC(C)(F)c1ccc(CS(C)(=O)=NC(N)=O)c[n+]1O.
What is the InChIKey of [[6-(2-fluoropropan-2-yl)-1-hydroxypyridin-1-ium-3-yl]methyl-methyl-oxo-λ6-sulfanylidene]urea?
The InChIKey is UAPXGFZRZWRGNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16FN3O3S/c1-11(2,12)9-5-4-8(6-15(9)17)7-19(3,18)14-10(13)16/h4-6H,7H2,1-3H3,(H2-,13,16,17)/p+1.
What are the key properties of [[6-(2-fluoropropan-2-yl)-1-hydroxypyridin-1-ium-3-yl]methyl-methyl-oxo-λ6-sulfanylidene]urea?
[[6-(2-fluoropropan-2-yl)-1-hydroxypyridin-1-ium-3-yl]methyl-methyl-oxo-λ6-sulfanylidene]urea has a molecular weight of 290.34 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-(2-fluoropropan-2-yl)-1-hydroxypyridin-1-ium-3-yl]methyl-methyl-oxo-λ6-sulfanylidene]urea is sourced from PubChem (CID 146357802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).