3-pyrrolidin-1-ylpyrazine-2-carbothioamide

C9H12N4S — CID 15564003

IUPAC3-pyrrolidin-1-ylpyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1N1CCCC1
InChIInChI=1S/C9H12N4S/c10-8(14)7-9(12-4-3-11-7)13-5-1-2-6-13/h3-4H,1-2,5-6H2,(H2,10,14)
InChIKeyGDTNJYYKRFWSNG-UHFFFAOYSA-N
MW208.29 g/mol
LogP0.71
Rot. Bonds2

About 3-pyrrolidin-1-ylpyrazine-2-carbothioamide

3-pyrrolidin-1-ylpyrazine-2-carbothioamide (PubChem CID 15564003) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpyrazine-2-carbothioamide
PubChem CID15564003
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC Name3-pyrrolidin-1-ylpyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1N1CCCC1
InChIInChI=1S/C9H12N4S/c10-8(14)7-9(12-4-3-11-7)13-5-1-2-6-13/h3-4H,1-2,5-6H2,(H2,10,14)
InChIKeyGDTNJYYKRFWSNG-UHFFFAOYSA-N
XLogP0.71
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 50.71
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-pyrrolidin-1-ylpyrazine-2-carbothioamide?
The IUPAC name of 3-pyrrolidin-1-ylpyrazine-2-carbothioamide (CID 15564003) is 3-pyrrolidin-1-ylpyrazine-2-carbothioamide.
What is the SMILES notation for 3-pyrrolidin-1-ylpyrazine-2-carbothioamide?
The canonical SMILES for 3-pyrrolidin-1-ylpyrazine-2-carbothioamide is NC(=S)c1nccnc1N1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylpyrazine-2-carbothioamide?
The InChIKey is GDTNJYYKRFWSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S/c10-8(14)7-9(12-4-3-11-7)13-5-1-2-6-13/h3-4H,1-2,5-6H2,(H2,10,14).
What are the key properties of 3-pyrrolidin-1-ylpyrazine-2-carbothioamide?
3-pyrrolidin-1-ylpyrazine-2-carbothioamide has a molecular weight of 208.29 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylpyrazine-2-carbothioamide is sourced from PubChem (CID 15564003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).