potassium trifluoro-[3-(4-methylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide

C8H9BF3KN2S — CID 106747007

IUPACpotassium trifluoro-[3-(4-methylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide
SMILESC=C(CSc1nccc(C)n1)[B-](F)(F)F.[K+]
InChIInChI=1S/C8H9BF3N2S.K/c1-6(9(10,11)12)5-15-8-13-4-3-7(2)14-8;/h3-4H,1,5H2,2H3;/q-1;+1
InChIKeyWOVSDTWLJYVHAF-UHFFFAOYSA-N
MW272.14 g/mol
LogP-0.18
Rot. Bonds4

About potassium trifluoro-[3-(4-methylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide

potassium trifluoro-[3-(4-methylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide (PubChem CID 106747007) has the molecular formula C8H9BF3KN2S and a molecular weight of 272.14 g/mol. Its IUPAC name is potassium trifluoro-[3-(4-methylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[3-(4-methylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide
PubChem CID106747007
Molecular FormulaC8H9BF3KN2S
Molecular Weight272.14 g/mol
Exact Mass272.02
IUPAC Namepotassium trifluoro-[3-(4-methylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide
SMILESC=C(CSc1nccc(C)n1)[B-](F)(F)F.[K+]
InChIInChI=1S/C8H9BF3N2S.K/c1-6(9(10,11)12)5-15-8-13-4-3-7(2)14-8;/h3-4H,1,5H2,2H3;/q-1;+1
InChIKeyWOVSDTWLJYVHAF-UHFFFAOYSA-N
XLogP-0.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze potassium trifluoro-[3-(4-methylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[3-(4-methylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide?
The IUPAC name of potassium trifluoro-[3-(4-methylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide (CID 106747007) is potassium trifluoro-[3-(4-methylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide.
What is the SMILES notation for potassium trifluoro-[3-(4-methylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide?
The canonical SMILES for potassium trifluoro-[3-(4-methylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide is C=C(CSc1nccc(C)n1)[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[3-(4-methylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide?
The InChIKey is WOVSDTWLJYVHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BF3N2S.K/c1-6(9(10,11)12)5-15-8-13-4-3-7(2)14-8;/h3-4H,1,5H2,2H3;/q-1;+1.
What are the key properties of potassium trifluoro-[3-(4-methylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide?
potassium trifluoro-[3-(4-methylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide has a molecular weight of 272.14 g/mol, XLogP of -0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[3-(4-methylpyrimidin-2-yl)sulfanylprop-1-en-2-yl]boranuide is sourced from PubChem (CID 106747007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).