3-(oxolan-3-yloxy)pyrazine-2-carbothioamide

C9H11N3O2S — CID 63558437

IUPAC3-(oxolan-3-yloxy)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1OC1CCOC1
InChIInChI=1S/C9H11N3O2S/c10-8(15)7-9(12-3-2-11-7)14-6-1-4-13-5-6/h2-3,6H,1,4-5H2,(H2,10,15)
InChIKeyMQSJIKYTQYIBJU-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.28
Rot. Bonds3

About 3-(oxolan-3-yloxy)pyrazine-2-carbothioamide

3-(oxolan-3-yloxy)pyrazine-2-carbothioamide (PubChem CID 63558437) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 3-(oxolan-3-yloxy)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(oxolan-3-yloxy)pyrazine-2-carbothioamide
PubChem CID63558437
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name3-(oxolan-3-yloxy)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1OC1CCOC1
InChIInChI=1S/C9H11N3O2S/c10-8(15)7-9(12-3-2-11-7)14-6-1-4-13-5-6/h2-3,6H,1,4-5H2,(H2,10,15)
InChIKeyMQSJIKYTQYIBJU-UHFFFAOYSA-N
XLogP0.28
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.28
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-(oxolan-3-yloxy)pyrazine-2-carbothioamide?
The IUPAC name of 3-(oxolan-3-yloxy)pyrazine-2-carbothioamide (CID 63558437) is 3-(oxolan-3-yloxy)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(oxolan-3-yloxy)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(oxolan-3-yloxy)pyrazine-2-carbothioamide is NC(=S)c1nccnc1OC1CCOC1.
What is the InChIKey of 3-(oxolan-3-yloxy)pyrazine-2-carbothioamide?
The InChIKey is MQSJIKYTQYIBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c10-8(15)7-9(12-3-2-11-7)14-6-1-4-13-5-6/h2-3,6H,1,4-5H2,(H2,10,15).
What are the key properties of 3-(oxolan-3-yloxy)pyrazine-2-carbothioamide?
3-(oxolan-3-yloxy)pyrazine-2-carbothioamide has a molecular weight of 225.27 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-yloxy)pyrazine-2-carbothioamide is sourced from PubChem (CID 63558437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).