2,2,2-trifluoro-N-(4-fluorophenyl)ethanethioamide

C8H5F4NS — CID 15499431

IUPAC2,2,2-trifluoro-N-(4-fluorophenyl)ethanethioamide
SMILESFc1ccc(NC(=S)C(F)(F)F)cc1
InChIInChI=1S/C8H5F4NS/c9-5-1-3-6(4-2-5)13-7(14)8(10,11)12/h1-4H,(H,13,14)
InChIKeyVXDNETMITGUQCV-UHFFFAOYSA-N
MW223.19 g/mol
LogP3.13
Rot. Bonds1

About 2,2,2-trifluoro-N-(4-fluorophenyl)ethanethioamide

2,2,2-trifluoro-N-(4-fluorophenyl)ethanethioamide (PubChem CID 15499431) has the molecular formula C8H5F4NS and a molecular weight of 223.19 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(4-fluorophenyl)ethanethioamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(4-fluorophenyl)ethanethioamide
PubChem CID15499431
Molecular FormulaC8H5F4NS
Molecular Weight223.19 g/mol
Exact Mass223.01
IUPAC Name2,2,2-trifluoro-N-(4-fluorophenyl)ethanethioamide
SMILESFc1ccc(NC(=S)C(F)(F)F)cc1
InChIInChI=1S/C8H5F4NS/c9-5-1-3-6(4-2-5)13-7(14)8(10,11)12/h1-4H,(H,13,14)
InChIKeyVXDNETMITGUQCV-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(4-fluorophenyl)ethanethioamide?
The IUPAC name of 2,2,2-trifluoro-N-(4-fluorophenyl)ethanethioamide (CID 15499431) is 2,2,2-trifluoro-N-(4-fluorophenyl)ethanethioamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(4-fluorophenyl)ethanethioamide?
The canonical SMILES for 2,2,2-trifluoro-N-(4-fluorophenyl)ethanethioamide is Fc1ccc(NC(=S)C(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-(4-fluorophenyl)ethanethioamide?
The InChIKey is VXDNETMITGUQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NS/c9-5-1-3-6(4-2-5)13-7(14)8(10,11)12/h1-4H,(H,13,14).
What are the key properties of 2,2,2-trifluoro-N-(4-fluorophenyl)ethanethioamide?
2,2,2-trifluoro-N-(4-fluorophenyl)ethanethioamide has a molecular weight of 223.19 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(4-fluorophenyl)ethanethioamide is sourced from PubChem (CID 15499431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).