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

C11H8F2N4S — CID 62683263

IUPAC3-(2,3-difluoroanilino)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1Nc1cccc(F)c1F
InChIInChI=1S/C11H8F2N4S/c12-6-2-1-3-7(8(6)13)17-11-9(10(14)18)15-4-5-16-11/h1-5H,(H2,14,18)(H,16,17)
InChIKeyXNZPRYJVZJALMC-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.13
Rot. Bonds3

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

3-(2,3-difluoroanilino)pyrazine-2-carbothioamide (PubChem CID 62683263) has the molecular formula C11H8F2N4S and a molecular weight of 266.28 g/mol. Its IUPAC name is 3-(2,3-difluoroanilino)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(2,3-difluoroanilino)pyrazine-2-carbothioamide
PubChem CID62683263
Molecular FormulaC11H8F2N4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name3-(2,3-difluoroanilino)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1Nc1cccc(F)c1F
InChIInChI=1S/C11H8F2N4S/c12-6-2-1-3-7(8(6)13)17-11-9(10(14)18)15-4-5-16-11/h1-5H,(H2,14,18)(H,16,17)
InChIKeyXNZPRYJVZJALMC-UHFFFAOYSA-N
XLogP2.13
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.13
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-(2,3-difluoroanilino)pyrazine-2-carbothioamide?
The IUPAC name of 3-(2,3-difluoroanilino)pyrazine-2-carbothioamide (CID 62683263) is 3-(2,3-difluoroanilino)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(2,3-difluoroanilino)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(2,3-difluoroanilino)pyrazine-2-carbothioamide is NC(=S)c1nccnc1Nc1cccc(F)c1F.
What is the InChIKey of 3-(2,3-difluoroanilino)pyrazine-2-carbothioamide?
The InChIKey is XNZPRYJVZJALMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N4S/c12-6-2-1-3-7(8(6)13)17-11-9(10(14)18)15-4-5-16-11/h1-5H,(H2,14,18)(H,16,17).
What are the key properties of 3-(2,3-difluoroanilino)pyrazine-2-carbothioamide?
3-(2,3-difluoroanilino)pyrazine-2-carbothioamide has a molecular weight of 266.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluoroanilino)pyrazine-2-carbothioamide is sourced from PubChem (CID 62683263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).