N-(2,3,5,6-tetrafluorophenyl)ethanethioamide

C8H5F4NS — CID 10036526

IUPACN-(2,3,5,6-tetrafluorophenyl)ethanethioamide
SMILESCC(=S)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C8H5F4NS/c1-3(14)13-8-6(11)4(9)2-5(10)7(8)12/h2H,1H3,(H,13,14)
InChIKeyCHFRYOBPXAFTKF-UHFFFAOYSA-N
MW223.19 g/mol
LogP3.00
Rot. Bonds1

About N-(2,3,5,6-tetrafluorophenyl)ethanethioamide

N-(2,3,5,6-tetrafluorophenyl)ethanethioamide (PubChem CID 10036526) has the molecular formula C8H5F4NS and a molecular weight of 223.19 g/mol. Its IUPAC name is N-(2,3,5,6-tetrafluorophenyl)ethanethioamide.

Molecular Properties

Compound NameN-(2,3,5,6-tetrafluorophenyl)ethanethioamide
PubChem CID10036526
Molecular FormulaC8H5F4NS
Molecular Weight223.19 g/mol
Exact Mass223.01
IUPAC NameN-(2,3,5,6-tetrafluorophenyl)ethanethioamide
SMILESCC(=S)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C8H5F4NS/c1-3(14)13-8-6(11)4(9)2-5(10)7(8)12/h2H,1H3,(H,13,14)
InChIKeyCHFRYOBPXAFTKF-UHFFFAOYSA-N
XLogP3.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,5,6-tetrafluorophenyl)ethanethioamide?
The IUPAC name of N-(2,3,5,6-tetrafluorophenyl)ethanethioamide (CID 10036526) is N-(2,3,5,6-tetrafluorophenyl)ethanethioamide.
What is the SMILES notation for N-(2,3,5,6-tetrafluorophenyl)ethanethioamide?
The canonical SMILES for N-(2,3,5,6-tetrafluorophenyl)ethanethioamide is CC(=S)Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of N-(2,3,5,6-tetrafluorophenyl)ethanethioamide?
The InChIKey is CHFRYOBPXAFTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NS/c1-3(14)13-8-6(11)4(9)2-5(10)7(8)12/h2H,1H3,(H,13,14).
What are the key properties of N-(2,3,5,6-tetrafluorophenyl)ethanethioamide?
N-(2,3,5,6-tetrafluorophenyl)ethanethioamide has a molecular weight of 223.19 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,5,6-tetrafluorophenyl)ethanethioamide is sourced from PubChem (CID 10036526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).