2,2,2-trifluoroethyl N-ethyl-N'-methylcarbamimidothioate

C6H11F3N2S — CID 134202270

IUPAC2,2,2-trifluoroethyl N-ethyl-N'-methylcarbamimidothioate
SMILESCCN/C(=N\C)SCC(F)(F)F
InChIInChI=1S/C6H11F3N2S/c1-3-11-5(10-2)12-4-6(7,8)9/h3-4H2,1-2H3,(H,10,11)
InChIKeyWTZLCBSEADZNFQ-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.88
Rot. Bonds2

About 2,2,2-trifluoroethyl N-ethyl-N'-methylcarbamimidothioate

2,2,2-trifluoroethyl N-ethyl-N'-methylcarbamimidothioate (PubChem CID 134202270) has the molecular formula C6H11F3N2S and a molecular weight of 200.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-ethyl-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-ethyl-N'-methylcarbamimidothioate
PubChem CID134202270
Molecular FormulaC6H11F3N2S
Molecular Weight200.23 g/mol
Exact Mass200.06
IUPAC Name2,2,2-trifluoroethyl N-ethyl-N'-methylcarbamimidothioate
SMILESCCN/C(=N\C)SCC(F)(F)F
InChIInChI=1S/C6H11F3N2S/c1-3-11-5(10-2)12-4-6(7,8)9/h3-4H2,1-2H3,(H,10,11)
InChIKeyWTZLCBSEADZNFQ-UHFFFAOYSA-N
XLogP1.88
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-ethyl-N'-methylcarbamimidothioate?
The IUPAC name of 2,2,2-trifluoroethyl N-ethyl-N'-methylcarbamimidothioate (CID 134202270) is 2,2,2-trifluoroethyl N-ethyl-N'-methylcarbamimidothioate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-ethyl-N'-methylcarbamimidothioate?
The canonical SMILES for 2,2,2-trifluoroethyl N-ethyl-N'-methylcarbamimidothioate is CCN/C(=N\C)SCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-ethyl-N'-methylcarbamimidothioate?
The InChIKey is WTZLCBSEADZNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N2S/c1-3-11-5(10-2)12-4-6(7,8)9/h3-4H2,1-2H3,(H,10,11).
What are the key properties of 2,2,2-trifluoroethyl N-ethyl-N'-methylcarbamimidothioate?
2,2,2-trifluoroethyl N-ethyl-N'-methylcarbamimidothioate has a molecular weight of 200.23 g/mol, XLogP of 1.88, 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-ethyl-N'-methylcarbamimidothioate is sourced from PubChem (CID 134202270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).