trifluoro-[3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide

C10H13BF3N2S- — CID 106747056

IUPACtrifluoro-[3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide
SMILESC=C(CSc1nc(C)c(C)c(C)n1)[B-](F)(F)F
InChIInChI=1S/C10H13BF3N2S/c1-6(11(12,13)14)5-17-10-15-8(3)7(2)9(4)16-10/h1,5H2,2-4H3/q-1
InChIKeyZIXPSYITWLZYPK-UHFFFAOYSA-N
MW261.10 g/mol
LogP3.44
Rot. Bonds4

About trifluoro-[3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide

trifluoro-[3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide (PubChem CID 106747056) has the molecular formula C10H13BF3N2S- and a molecular weight of 261.10 g/mol. Its IUPAC name is trifluoro-[3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide
PubChem CID106747056
Molecular FormulaC10H13BF3N2S-
Molecular Weight261.10 g/mol
Exact Mass261.09
IUPAC Nametrifluoro-[3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide
SMILESC=C(CSc1nc(C)c(C)c(C)n1)[B-](F)(F)F
InChIInChI=1S/C10H13BF3N2S/c1-6(11(12,13)14)5-17-10-15-8(3)7(2)9(4)16-10/h1,5H2,2-4H3/q-1
InChIKeyZIXPSYITWLZYPK-UHFFFAOYSA-N
XLogP3.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide (CID 106747056) is trifluoro-[3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide is C=C(CSc1nc(C)c(C)c(C)n1)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide?
The InChIKey is ZIXPSYITWLZYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BF3N2S/c1-6(11(12,13)14)5-17-10-15-8(3)7(2)9(4)16-10/h1,5H2,2-4H3/q-1.
What are the key properties of trifluoro-[3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide?
trifluoro-[3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide has a molecular weight of 261.10 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide is sourced from PubChem (CID 106747056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).