3-(3-oxopiperazin-1-yl)pyrazine-2-carbothioamide

C9H11N5OS — CID 62685119

IUPAC3-(3-oxopiperazin-1-yl)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1N1CCNC(=O)C1
InChIInChI=1S/C9H11N5OS/c10-8(16)7-9(13-2-1-12-7)14-4-3-11-6(15)5-14/h1-2H,3-5H2,(H2,10,16)(H,11,15)
InChIKeyODNVQPFNFUSYRL-UHFFFAOYSA-N
MW237.29 g/mol
LogP-0.95
Rot. Bonds2

About 3-(3-oxopiperazin-1-yl)pyrazine-2-carbothioamide

3-(3-oxopiperazin-1-yl)pyrazine-2-carbothioamide (PubChem CID 62685119) has the molecular formula C9H11N5OS and a molecular weight of 237.29 g/mol. Its IUPAC name is 3-(3-oxopiperazin-1-yl)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(3-oxopiperazin-1-yl)pyrazine-2-carbothioamide
PubChem CID62685119
Molecular FormulaC9H11N5OS
Molecular Weight237.29 g/mol
Exact Mass237.07
IUPAC Name3-(3-oxopiperazin-1-yl)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1N1CCNC(=O)C1
InChIInChI=1S/C9H11N5OS/c10-8(16)7-9(13-2-1-12-7)14-4-3-11-6(15)5-14/h1-2H,3-5H2,(H2,10,16)(H,11,15)
InChIKeyODNVQPFNFUSYRL-UHFFFAOYSA-N
XLogP-0.95
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 5-0.95
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-(3-oxopiperazin-1-yl)pyrazine-2-carbothioamide?
The IUPAC name of 3-(3-oxopiperazin-1-yl)pyrazine-2-carbothioamide (CID 62685119) is 3-(3-oxopiperazin-1-yl)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(3-oxopiperazin-1-yl)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(3-oxopiperazin-1-yl)pyrazine-2-carbothioamide is NC(=S)c1nccnc1N1CCNC(=O)C1.
What is the InChIKey of 3-(3-oxopiperazin-1-yl)pyrazine-2-carbothioamide?
The InChIKey is ODNVQPFNFUSYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5OS/c10-8(16)7-9(13-2-1-12-7)14-4-3-11-6(15)5-14/h1-2H,3-5H2,(H2,10,16)(H,11,15).
What are the key properties of 3-(3-oxopiperazin-1-yl)pyrazine-2-carbothioamide?
3-(3-oxopiperazin-1-yl)pyrazine-2-carbothioamide has a molecular weight of 237.29 g/mol, XLogP of -0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxopiperazin-1-yl)pyrazine-2-carbothioamide is sourced from PubChem (CID 62685119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).