2,2,2-trifluoroethyl N'-methylcarbamimidothioate

C4H7F3N2S — CID 71755519

IUPAC2,2,2-trifluoroethyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCC(F)(F)F
InChIInChI=1S/C4H7F3N2S/c1-9-3(8)10-2-4(5,6)7/h2H2,1H3,(H2,8,9)
InChIKeyXYQSVYXNDLWBEF-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.23
Rot. Bonds1

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

2,2,2-trifluoroethyl N'-methylcarbamimidothioate (PubChem CID 71755519) has the molecular formula C4H7F3N2S and a molecular weight of 172.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N'-methylcarbamimidothioate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N'-methylcarbamimidothioate
PubChem CID71755519
Molecular FormulaC4H7F3N2S
Molecular Weight172.18 g/mol
Exact Mass172.03
IUPAC Name2,2,2-trifluoroethyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCC(F)(F)F
InChIInChI=1S/C4H7F3N2S/c1-9-3(8)10-2-4(5,6)7/h2H2,1H3,(H2,8,9)
InChIKeyXYQSVYXNDLWBEF-UHFFFAOYSA-N
XLogP1.23
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.23
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'-methylcarbamimidothioate?
The IUPAC name of 2,2,2-trifluoroethyl N'-methylcarbamimidothioate (CID 71755519) is 2,2,2-trifluoroethyl N'-methylcarbamimidothioate.
What is the SMILES notation for 2,2,2-trifluoroethyl N'-methylcarbamimidothioate?
The canonical SMILES for 2,2,2-trifluoroethyl N'-methylcarbamimidothioate is C/N=C(\N)SCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N'-methylcarbamimidothioate?
The InChIKey is XYQSVYXNDLWBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3N2S/c1-9-3(8)10-2-4(5,6)7/h2H2,1H3,(H2,8,9).
What are the key properties of 2,2,2-trifluoroethyl N'-methylcarbamimidothioate?
2,2,2-trifluoroethyl N'-methylcarbamimidothioate has a molecular weight of 172.18 g/mol, XLogP of 1.23, 1 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'-methylcarbamimidothioate is sourced from PubChem (CID 71755519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).