3-(2,2,2-trifluoroethoxy)pyrazine-2-carbothioamide

C7H6F3N3OS — CID 62683626

IUPAC3-(2,2,2-trifluoroethoxy)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1OCC(F)(F)F
InChIInChI=1S/C7H6F3N3OS/c8-7(9,10)3-14-6-4(5(11)15)12-1-2-13-6/h1-2H,3H2,(H2,11,15)
InChIKeyMUWAZXQAMUOFTE-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.05
Rot. Bonds3

About 3-(2,2,2-trifluoroethoxy)pyrazine-2-carbothioamide

3-(2,2,2-trifluoroethoxy)pyrazine-2-carbothioamide (PubChem CID 62683626) has the molecular formula C7H6F3N3OS and a molecular weight of 237.21 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)pyrazine-2-carbothioamide
PubChem CID62683626
Molecular FormulaC7H6F3N3OS
Molecular Weight237.21 g/mol
Exact Mass237.02
IUPAC Name3-(2,2,2-trifluoroethoxy)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1OCC(F)(F)F
InChIInChI=1S/C7H6F3N3OS/c8-7(9,10)3-14-6-4(5(11)15)12-1-2-13-6/h1-2H,3H2,(H2,11,15)
InChIKeyMUWAZXQAMUOFTE-UHFFFAOYSA-N
XLogP1.05
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
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-(2,2,2-trifluoroethoxy)pyrazine-2-carbothioamide?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)pyrazine-2-carbothioamide (CID 62683626) is 3-(2,2,2-trifluoroethoxy)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)pyrazine-2-carbothioamide is NC(=S)c1nccnc1OCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)pyrazine-2-carbothioamide?
The InChIKey is MUWAZXQAMUOFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3OS/c8-7(9,10)3-14-6-4(5(11)15)12-1-2-13-6/h1-2H,3H2,(H2,11,15).
What are the key properties of 3-(2,2,2-trifluoroethoxy)pyrazine-2-carbothioamide?
3-(2,2,2-trifluoroethoxy)pyrazine-2-carbothioamide has a molecular weight of 237.21 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)pyrazine-2-carbothioamide is sourced from PubChem (CID 62683626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).