3-[2-(methoxymethyl)anilino]pyrazine-2-carbothioamide

C13H14N4OS — CID 62684293

IUPAC3-[2-(methoxymethyl)anilino]pyrazine-2-carbothioamide
SMILESCOCc1ccccc1Nc1nccnc1C(N)=S
InChIInChI=1S/C13H14N4OS/c1-18-8-9-4-2-3-5-10(9)17-13-11(12(14)19)15-6-7-16-13/h2-7H,8H2,1H3,(H2,14,19)(H,16,17)
InChIKeyNABKGBJDDSZUKZ-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.00
Rot. Bonds5

About 3-[2-(methoxymethyl)anilino]pyrazine-2-carbothioamide

3-[2-(methoxymethyl)anilino]pyrazine-2-carbothioamide (PubChem CID 62684293) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-[2-(methoxymethyl)anilino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[2-(methoxymethyl)anilino]pyrazine-2-carbothioamide
PubChem CID62684293
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name3-[2-(methoxymethyl)anilino]pyrazine-2-carbothioamide
SMILESCOCc1ccccc1Nc1nccnc1C(N)=S
InChIInChI=1S/C13H14N4OS/c1-18-8-9-4-2-3-5-10(9)17-13-11(12(14)19)15-6-7-16-13/h2-7H,8H2,1H3,(H2,14,19)(H,16,17)
InChIKeyNABKGBJDDSZUKZ-UHFFFAOYSA-N
XLogP2.00
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(methoxymethyl)anilino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[2-(methoxymethyl)anilino]pyrazine-2-carbothioamide (CID 62684293) is 3-[2-(methoxymethyl)anilino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[2-(methoxymethyl)anilino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[2-(methoxymethyl)anilino]pyrazine-2-carbothioamide is COCc1ccccc1Nc1nccnc1C(N)=S.
What is the InChIKey of 3-[2-(methoxymethyl)anilino]pyrazine-2-carbothioamide?
The InChIKey is NABKGBJDDSZUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-18-8-9-4-2-3-5-10(9)17-13-11(12(14)19)15-6-7-16-13/h2-7H,8H2,1H3,(H2,14,19)(H,16,17).
What are the key properties of 3-[2-(methoxymethyl)anilino]pyrazine-2-carbothioamide?
3-[2-(methoxymethyl)anilino]pyrazine-2-carbothioamide has a molecular weight of 274.35 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methoxymethyl)anilino]pyrazine-2-carbothioamide is sourced from PubChem (CID 62684293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).