trifluoro-[3-(3-methylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide

C8H14BF3NS- — CID 106746100

IUPACtrifluoro-[3-(3-methylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide
SMILESC=C(CN1CCSCC1C)[B-](F)(F)F
InChIInChI=1S/C8H14BF3NS/c1-7(9(10,11)12)5-13-3-4-14-6-8(13)2/h8H,1,3-6H2,2H3/q-1
InChIKeyPAMSGRXDTGVJSF-UHFFFAOYSA-N
MW224.08 g/mol
LogP2.37
Rot. Bonds3

About trifluoro-[3-(3-methylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide

trifluoro-[3-(3-methylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide (PubChem CID 106746100) has the molecular formula C8H14BF3NS- and a molecular weight of 224.08 g/mol. Its IUPAC name is trifluoro-[3-(3-methylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-(3-methylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide
PubChem CID106746100
Molecular FormulaC8H14BF3NS-
Molecular Weight224.08 g/mol
Exact Mass224.09
IUPAC Nametrifluoro-[3-(3-methylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide
SMILESC=C(CN1CCSCC1C)[B-](F)(F)F
InChIInChI=1S/C8H14BF3NS/c1-7(9(10,11)12)5-13-3-4-14-6-8(13)2/h8H,1,3-6H2,2H3/q-1
InChIKeyPAMSGRXDTGVJSF-UHFFFAOYSA-N
XLogP2.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.08
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Trifluoro(3-thiomorpholin-4-ylprop-1-en-2-yl)boranuide
CID 56655986
Trifluoro-[(3-methylthiomorpholin-4-yl)methyl]boranuide
CID 64054070
Trifluoro-[3-[methyl(thiolan-3-yl)amino]prop-1-en-2-yl]boranuide
CID 106745706
3-(2,6-Dimethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746104
Trifluoro-[3-[methyl(1-methylsulfanylbutan-2-yl)amino]prop-1-en-2-yl]boranuide
CID 106746228
Trifluoro-[3-[methyl(1-methylsulfanylpropan-2-yl)amino]prop-1-en-2-yl]boranuide
CID 106746230
Trifluoro-[3-(2-methylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide
CID 106746246
3-(2,3-Dimethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746252
3-(2-Ethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746254
3-(2,2-Dimethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746256
Trifluoro-[3-[methyl(4-methylsulfanylbutan-2-yl)amino]prop-1-en-2-yl]boranuide
CID 106746258
Trifluoro-[3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-1-en-2-yl]boranuide
CID 106746276

Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-(3-methylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-(3-methylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide (CID 106746100) is trifluoro-[3-(3-methylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-(3-methylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-(3-methylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide is C=C(CN1CCSCC1C)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-(3-methylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide?
The InChIKey is PAMSGRXDTGVJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BF3NS/c1-7(9(10,11)12)5-13-3-4-14-6-8(13)2/h8H,1,3-6H2,2H3/q-1.
What are the key properties of trifluoro-[3-(3-methylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide?
trifluoro-[3-(3-methylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide has a molecular weight of 224.08 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-(3-methylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).