3-[2-fluoro-5-(trifluoromethyl)anilino]pyrazine-2-carbothioamide

C12H8F4N4S — CID 63037725

IUPAC3-[2-fluoro-5-(trifluoromethyl)anilino]pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H8F4N4S/c13-7-2-1-6(12(14,15)16)5-8(7)20-11-9(10(17)21)18-3-4-19-11/h1-5H,(H2,17,21)(H,19,20)
InChIKeyJSVBIODYWSMETL-UHFFFAOYSA-N
MW316.28 g/mol
LogP3.01
Rot. Bonds3

About 3-[2-fluoro-5-(trifluoromethyl)anilino]pyrazine-2-carbothioamide

3-[2-fluoro-5-(trifluoromethyl)anilino]pyrazine-2-carbothioamide (PubChem CID 63037725) has the molecular formula C12H8F4N4S and a molecular weight of 316.28 g/mol. Its IUPAC name is 3-[2-fluoro-5-(trifluoromethyl)anilino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[2-fluoro-5-(trifluoromethyl)anilino]pyrazine-2-carbothioamide
PubChem CID63037725
Molecular FormulaC12H8F4N4S
Molecular Weight316.28 g/mol
Exact Mass316.04
IUPAC Name3-[2-fluoro-5-(trifluoromethyl)anilino]pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H8F4N4S/c13-7-2-1-6(12(14,15)16)5-8(7)20-11-9(10(17)21)18-3-4-19-11/h1-5H,(H2,17,21)(H,19,20)
InChIKeyJSVBIODYWSMETL-UHFFFAOYSA-N
XLogP3.01
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[2-fluoro-5-(trifluoromethyl)anilino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[2-fluoro-5-(trifluoromethyl)anilino]pyrazine-2-carbothioamide (CID 63037725) is 3-[2-fluoro-5-(trifluoromethyl)anilino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[2-fluoro-5-(trifluoromethyl)anilino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[2-fluoro-5-(trifluoromethyl)anilino]pyrazine-2-carbothioamide is NC(=S)c1nccnc1Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 3-[2-fluoro-5-(trifluoromethyl)anilino]pyrazine-2-carbothioamide?
The InChIKey is JSVBIODYWSMETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N4S/c13-7-2-1-6(12(14,15)16)5-8(7)20-11-9(10(17)21)18-3-4-19-11/h1-5H,(H2,17,21)(H,19,20).
What are the key properties of 3-[2-fluoro-5-(trifluoromethyl)anilino]pyrazine-2-carbothioamide?
3-[2-fluoro-5-(trifluoromethyl)anilino]pyrazine-2-carbothioamide has a molecular weight of 316.28 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(trifluoromethyl)anilino]pyrazine-2-carbothioamide is sourced from PubChem (CID 63037725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).