2,2,2-trifluoroethyl N'-ethylcarbamimidothioate

C5H9F3N2S — CID 134202268

IUPAC2,2,2-trifluoroethyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCC(F)(F)F
InChIInChI=1S/C5H9F3N2S/c1-2-10-4(9)11-3-5(6,7)8/h2-3H2,1H3,(H2,9,10)
InChIKeyFVJFGPQCIXFPQI-UHFFFAOYSA-N
MW186.20 g/mol
LogP1.62
Rot. Bonds2

About 2,2,2-trifluoroethyl N'-ethylcarbamimidothioate

2,2,2-trifluoroethyl N'-ethylcarbamimidothioate (PubChem CID 134202268) has the molecular formula C5H9F3N2S and a molecular weight of 186.20 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N'-ethylcarbamimidothioate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N'-ethylcarbamimidothioate
PubChem CID134202268
Molecular FormulaC5H9F3N2S
Molecular Weight186.20 g/mol
Exact Mass186.04
IUPAC Name2,2,2-trifluoroethyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCC(F)(F)F
InChIInChI=1S/C5H9F3N2S/c1-2-10-4(9)11-3-5(6,7)8/h2-3H2,1H3,(H2,9,10)
InChIKeyFVJFGPQCIXFPQI-UHFFFAOYSA-N
XLogP1.62
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.20
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl-S-methylisothiourea hydroiodide
CID 20202853
methyl N'-(2,2,2-trifluoroethyl)carbamimidothioate
CID 20202854
N-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 20502488
5-(Trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 68746385
2,2,2-trifluoroethyl N'-methylcarbamimidothioate
CID 71755519
2,2,2-trifluoroethyl N-ethyl-N'-methylcarbamimidothioate
CID 134202270
3,3,3-trifluoropropyl N'-(3,3,3-trifluoropropyl)carbamimidothioate
CID 144053586
1-fluoroethyl N'-methylcarbamimidothioate
CID 146267644
1,2,2-trifluoroethyl N'-methylcarbamimidothioate
CID 174268970
ethyl N'-ethylcarbamimidothioate;hydrobromide
CID 24195856
2,2,3,3-tetrafluoropropyl N'-methylcarbamimidothioate
CID 71758763
2,2,2-trifluoroethyl N'-(2,2,2-trifluoroethyl)carbamimidothioate
CID 88351081

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N'-ethylcarbamimidothioate?
The IUPAC name of 2,2,2-trifluoroethyl N'-ethylcarbamimidothioate (CID 134202268) is 2,2,2-trifluoroethyl N'-ethylcarbamimidothioate.
What is the SMILES notation for 2,2,2-trifluoroethyl N'-ethylcarbamimidothioate?
The canonical SMILES for 2,2,2-trifluoroethyl N'-ethylcarbamimidothioate is CC/N=C(\N)SCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N'-ethylcarbamimidothioate?
The InChIKey is FVJFGPQCIXFPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3N2S/c1-2-10-4(9)11-3-5(6,7)8/h2-3H2,1H3,(H2,9,10).
What are the key properties of 2,2,2-trifluoroethyl N'-ethylcarbamimidothioate?
2,2,2-trifluoroethyl N'-ethylcarbamimidothioate has a molecular weight of 186.20 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N'-ethylcarbamimidothioate is sourced from PubChem (CID 134202268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).