3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate

C6H9F3N2S — CID 134117355

IUPAC3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCCC(F)=C(F)F
InChIInChI=1S/C6H9F3N2S/c1-11-6(10)12-3-2-4(7)5(8)9/h2-3H2,1H3,(H2,10,11)
InChIKeyOJELRMSOQVGDDX-UHFFFAOYSA-N
MW198.21 g/mol
LogP2.13
Rot. Bonds3

About 3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate

3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate (PubChem CID 134117355) has the molecular formula C6H9F3N2S and a molecular weight of 198.21 g/mol. Its IUPAC name is 3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate.

Molecular Properties

Compound Name3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate
PubChem CID134117355
Molecular FormulaC6H9F3N2S
Molecular Weight198.21 g/mol
Exact Mass198.04
IUPAC Name3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCCC(F)=C(F)F
InChIInChI=1S/C6H9F3N2S/c1-11-6(10)12-3-2-4(7)5(8)9/h2-3H2,1H3,(H2,10,11)
InChIKeyOJELRMSOQVGDDX-UHFFFAOYSA-N
XLogP2.13
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 52.13
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 3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate?
The IUPAC name of 3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate (CID 134117355) is 3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate.
What is the SMILES notation for 3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate?
The canonical SMILES for 3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate is C/N=C(\N)SCCC(F)=C(F)F.
What is the InChIKey of 3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate?
The InChIKey is OJELRMSOQVGDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2S/c1-11-6(10)12-3-2-4(7)5(8)9/h2-3H2,1H3,(H2,10,11).
What are the key properties of 3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate?
3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate has a molecular weight of 198.21 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobut-3-enyl N'-methylcarbamimidothioate is sourced from PubChem (CID 134117355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).