3-[(2-fluorophenyl)methoxy]pyrazine-2-carbothioamide

C12H10FN3OS — CID 63936538

IUPAC3-[(2-fluorophenyl)methoxy]pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1OCc1ccccc1F
InChIInChI=1S/C12H10FN3OS/c13-9-4-2-1-3-8(9)7-17-12-10(11(14)18)15-5-6-16-12/h1-6H,7H2,(H2,14,18)
InChIKeyJTNZLNWQXSOGPI-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.83
Rot. Bonds4

About 3-[(2-fluorophenyl)methoxy]pyrazine-2-carbothioamide

3-[(2-fluorophenyl)methoxy]pyrazine-2-carbothioamide (PubChem CID 63936538) has the molecular formula C12H10FN3OS and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methoxy]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methoxy]pyrazine-2-carbothioamide
PubChem CID63936538
Molecular FormulaC12H10FN3OS
Molecular Weight263.30 g/mol
Exact Mass263.05
IUPAC Name3-[(2-fluorophenyl)methoxy]pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1OCc1ccccc1F
InChIInChI=1S/C12H10FN3OS/c13-9-4-2-1-3-8(9)7-17-12-10(11(14)18)15-5-6-16-12/h1-6H,7H2,(H2,14,18)
InChIKeyJTNZLNWQXSOGPI-UHFFFAOYSA-N
XLogP1.83
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.83
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-fluorophenyl)methoxy]pyrazine-2-carbothioamide?
The IUPAC name of 3-[(2-fluorophenyl)methoxy]pyrazine-2-carbothioamide (CID 63936538) is 3-[(2-fluorophenyl)methoxy]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[(2-fluorophenyl)methoxy]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[(2-fluorophenyl)methoxy]pyrazine-2-carbothioamide is NC(=S)c1nccnc1OCc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)methoxy]pyrazine-2-carbothioamide?
The InChIKey is JTNZLNWQXSOGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3OS/c13-9-4-2-1-3-8(9)7-17-12-10(11(14)18)15-5-6-16-12/h1-6H,7H2,(H2,14,18).
What are the key properties of 3-[(2-fluorophenyl)methoxy]pyrazine-2-carbothioamide?
3-[(2-fluorophenyl)methoxy]pyrazine-2-carbothioamide has a molecular weight of 263.30 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methoxy]pyrazine-2-carbothioamide is sourced from PubChem (CID 63936538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).