trifluoro-[3-[methyl(1,3-thiazol-4-ylmethyl)amino]prop-1-en-2-yl]boranuide

C8H11BF3N2S- — CID 106745930

IUPACtrifluoro-[3-[methyl(1,3-thiazol-4-ylmethyl)amino]prop-1-en-2-yl]boranuide
SMILESC=C(CN(C)Cc1cscn1)[B-](F)(F)F
InChIInChI=1S/C8H11BF3N2S/c1-7(9(10,11)12)3-14(2)4-8-5-15-6-13-8/h5-6H,1,3-4H2,2H3/q-1
InChIKeyAUQUQPOLMYQTCN-UHFFFAOYSA-N
MW235.06 g/mol
LogP2.52
Rot. Bonds5

About trifluoro-[3-[methyl(1,3-thiazol-4-ylmethyl)amino]prop-1-en-2-yl]boranuide

trifluoro-[3-[methyl(1,3-thiazol-4-ylmethyl)amino]prop-1-en-2-yl]boranuide (PubChem CID 106745930) has the molecular formula C8H11BF3N2S- and a molecular weight of 235.06 g/mol. Its IUPAC name is trifluoro-[3-[methyl(1,3-thiazol-4-ylmethyl)amino]prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-[methyl(1,3-thiazol-4-ylmethyl)amino]prop-1-en-2-yl]boranuide
PubChem CID106745930
Molecular FormulaC8H11BF3N2S-
Molecular Weight235.06 g/mol
Exact Mass235.07
IUPAC Nametrifluoro-[3-[methyl(1,3-thiazol-4-ylmethyl)amino]prop-1-en-2-yl]boranuide
SMILESC=C(CN(C)Cc1cscn1)[B-](F)(F)F
InChIInChI=1S/C8H11BF3N2S/c1-7(9(10,11)12)3-14(2)4-8-5-15-6-13-8/h5-6H,1,3-4H2,2H3/q-1
InChIKeyAUQUQPOLMYQTCN-UHFFFAOYSA-N
XLogP2.52
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.06
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl(1,3-thiazol-4-ylmethyl)amine
CID 22450503
Thiazole, 4-((bis(2-chloroethyl)amino)methyl)-, hydrochloride
CID 121224
3-Butyl-4-methylthiazolium tetrafluoroborate
CID 11139324
(But-2-yn-1-yl)[(2-methyl-1,3-thiazol-4-yl)methyl](prop-2-yn-1-yl)amine
CID 71988856
N-methyl-3-methylsulfonyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
CID 75369458
(2-Azepan-1-ylethyl)ethyl(1,3-thiazol-4-ylmethyl)amine
CID 77093904
3,4-Dimethyl-1,3-thiazol-3-ium tetrafluoroborate
CID 140852006
2-chloro-N-(2-chloroethyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 121225
4-[[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 53517695
2,2,2-trifluoro-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 60690753
3,3,3-trifluoro-2-N-methyl-2-N-(1,3-thiazol-4-ylmethyl)propane-1,2-diamine
CID 61610647
1,1,1-trifluoro-2-N-methyl-2-N-(1,3-thiazol-4-ylmethyl)butane-2,3-diamine
CID 61648310

Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-[methyl(1,3-thiazol-4-ylmethyl)amino]prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-[methyl(1,3-thiazol-4-ylmethyl)amino]prop-1-en-2-yl]boranuide (CID 106745930) is trifluoro-[3-[methyl(1,3-thiazol-4-ylmethyl)amino]prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-[methyl(1,3-thiazol-4-ylmethyl)amino]prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-[methyl(1,3-thiazol-4-ylmethyl)amino]prop-1-en-2-yl]boranuide is C=C(CN(C)Cc1cscn1)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-[methyl(1,3-thiazol-4-ylmethyl)amino]prop-1-en-2-yl]boranuide?
The InChIKey is AUQUQPOLMYQTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BF3N2S/c1-7(9(10,11)12)3-14(2)4-8-5-15-6-13-8/h5-6H,1,3-4H2,2H3/q-1.
What are the key properties of trifluoro-[3-[methyl(1,3-thiazol-4-ylmethyl)amino]prop-1-en-2-yl]boranuide?
trifluoro-[3-[methyl(1,3-thiazol-4-ylmethyl)amino]prop-1-en-2-yl]boranuide has a molecular weight of 235.06 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-[methyl(1,3-thiazol-4-ylmethyl)amino]prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106745930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).