potassium trifluoro-[3-(1,4-thiazepan-4-yl)prop-1-en-2-yl]boranuide

C8H14BF3KNS — CID 106745855

IUPACpotassium trifluoro-[3-(1,4-thiazepan-4-yl)prop-1-en-2-yl]boranuide
SMILESC=C(CN1CCCSCC1)[B-](F)(F)F.[K+]
InChIInChI=1S/C8H14BF3NS.K/c1-8(9(10,11)12)7-13-3-2-5-14-6-4-13;/h1-7H2;/q-1;+1
InChIKeyXNZMSRDWAGDJKX-UHFFFAOYSA-N
MW263.18 g/mol
LogP-0.63
Rot. Bonds3

About potassium trifluoro-[3-(1,4-thiazepan-4-yl)prop-1-en-2-yl]boranuide

potassium trifluoro-[3-(1,4-thiazepan-4-yl)prop-1-en-2-yl]boranuide (PubChem CID 106745855) has the molecular formula C8H14BF3KNS and a molecular weight of 263.18 g/mol. Its IUPAC name is potassium trifluoro-[3-(1,4-thiazepan-4-yl)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[3-(1,4-thiazepan-4-yl)prop-1-en-2-yl]boranuide
PubChem CID106745855
Molecular FormulaC8H14BF3KNS
Molecular Weight263.18 g/mol
Exact Mass263.05
IUPAC Namepotassium trifluoro-[3-(1,4-thiazepan-4-yl)prop-1-en-2-yl]boranuide
SMILESC=C(CN1CCCSCC1)[B-](F)(F)F.[K+]
InChIInChI=1S/C8H14BF3NS.K/c1-8(9(10,11)12)7-13-3-2-5-14-6-4-13;/h1-7H2;/q-1;+1
InChIKeyXNZMSRDWAGDJKX-UHFFFAOYSA-N
XLogP-0.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.18
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze potassium trifluoro-[3-(1,4-thiazepan-4-yl)prop-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

Related Compounds

3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 56655992
potassium trifluoro-[3-(1,4-oxazepan-4-yl)prop-1-en-2-yl]boranuide
CID 106746009
potassium 3-(3-azaspiro[5.5]undecan-3-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746003
trifluoro(3-morpholin-4-ylprop-1-en-2-yl)boranuide
CID 56655901
potassium trifluoro-[3-(3-methoxy-3-methylpiperidin-1-yl)prop-1-en-2-yl]boranuide
CID 107394507
potassium 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]prop-1-en-2-yl-trifluoroboranuide
CID 106746001
potassium trifluoro-[3-[4-(methoxymethyl)piperidin-1-yl]prop-1-en-2-yl]boranuide
CID 106746097
1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 62030884
3-(1,4-thiazepan-4-yl)propanoic acid
CID 61419192
1-(2,5-dichlorophenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 55210788
1-(2,5-dimethylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 62031456
1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 62030887

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[3-(1,4-thiazepan-4-yl)prop-1-en-2-yl]boranuide?
The IUPAC name of potassium trifluoro-[3-(1,4-thiazepan-4-yl)prop-1-en-2-yl]boranuide (CID 106745855) is potassium trifluoro-[3-(1,4-thiazepan-4-yl)prop-1-en-2-yl]boranuide.
What is the SMILES notation for potassium trifluoro-[3-(1,4-thiazepan-4-yl)prop-1-en-2-yl]boranuide?
The canonical SMILES for potassium trifluoro-[3-(1,4-thiazepan-4-yl)prop-1-en-2-yl]boranuide is C=C(CN1CCCSCC1)[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[3-(1,4-thiazepan-4-yl)prop-1-en-2-yl]boranuide?
The InChIKey is XNZMSRDWAGDJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BF3NS.K/c1-8(9(10,11)12)7-13-3-2-5-14-6-4-13;/h1-7H2;/q-1;+1.
What are the key properties of potassium trifluoro-[3-(1,4-thiazepan-4-yl)prop-1-en-2-yl]boranuide?
potassium trifluoro-[3-(1,4-thiazepan-4-yl)prop-1-en-2-yl]boranuide has a molecular weight of 263.18 g/mol, XLogP of -0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[3-(1,4-thiazepan-4-yl)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106745855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).