3-[methyl(oxan-4-yl)amino]pyrazine-2-carbothioamide

C11H16N4OS — CID 55102848

IUPAC3-[methyl(oxan-4-yl)amino]pyrazine-2-carbothioamide
SMILESCN(c1nccnc1C(N)=S)C1CCOCC1
InChIInChI=1S/C11H16N4OS/c1-15(8-2-6-16-7-3-8)11-9(10(12)17)13-4-5-14-11/h4-5,8H,2-3,6-7H2,1H3,(H2,12,17)
InChIKeyPQACJANAHBNCPX-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.73
Rot. Bonds3

About 3-[methyl(oxan-4-yl)amino]pyrazine-2-carbothioamide

3-[methyl(oxan-4-yl)amino]pyrazine-2-carbothioamide (PubChem CID 55102848) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-[methyl(oxan-4-yl)amino]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-[methyl(oxan-4-yl)amino]pyrazine-2-carbothioamide
PubChem CID55102848
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name3-[methyl(oxan-4-yl)amino]pyrazine-2-carbothioamide
SMILESCN(c1nccnc1C(N)=S)C1CCOCC1
InChIInChI=1S/C11H16N4OS/c1-15(8-2-6-16-7-3-8)11-9(10(12)17)13-4-5-14-11/h4-5,8H,2-3,6-7H2,1H3,(H2,12,17)
InChIKeyPQACJANAHBNCPX-UHFFFAOYSA-N
XLogP0.73
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.73
H-Bond Donors ≤ 51
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-[methyl(oxan-4-yl)amino]pyrazine-2-carbothioamide?
The IUPAC name of 3-[methyl(oxan-4-yl)amino]pyrazine-2-carbothioamide (CID 55102848) is 3-[methyl(oxan-4-yl)amino]pyrazine-2-carbothioamide.
What is the SMILES notation for 3-[methyl(oxan-4-yl)amino]pyrazine-2-carbothioamide?
The canonical SMILES for 3-[methyl(oxan-4-yl)amino]pyrazine-2-carbothioamide is CN(c1nccnc1C(N)=S)C1CCOCC1.
What is the InChIKey of 3-[methyl(oxan-4-yl)amino]pyrazine-2-carbothioamide?
The InChIKey is PQACJANAHBNCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-15(8-2-6-16-7-3-8)11-9(10(12)17)13-4-5-14-11/h4-5,8H,2-3,6-7H2,1H3,(H2,12,17).
What are the key properties of 3-[methyl(oxan-4-yl)amino]pyrazine-2-carbothioamide?
3-[methyl(oxan-4-yl)amino]pyrazine-2-carbothioamide has a molecular weight of 252.34 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(oxan-4-yl)amino]pyrazine-2-carbothioamide is sourced from PubChem (CID 55102848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).