3-oxopiperazine-1-carbothioamide

C5H9N3OS — CID 16792679

IUPAC3-oxopiperazine-1-carbothioamide
SMILESNC(=S)N1CCNC(=O)C1
InChIInChI=1S/C5H9N3OS/c6-5(10)8-2-1-7-4(9)3-8/h1-3H2,(H2,6,10)(H,7,9)
InChIKeyKJVKYUOLMXYXMX-UHFFFAOYSA-N
MW159.21 g/mol
LogP-1.34
Rot. Bonds

About 3-oxopiperazine-1-carbothioamide

3-oxopiperazine-1-carbothioamide (PubChem CID 16792679) has the molecular formula C5H9N3OS and a molecular weight of 159.21 g/mol. Its IUPAC name is 3-oxopiperazine-1-carbothioamide.

Molecular Properties

Compound Name3-oxopiperazine-1-carbothioamide
PubChem CID16792679
Molecular FormulaC5H9N3OS
Molecular Weight159.21 g/mol
Exact Mass159.05
IUPAC Name3-oxopiperazine-1-carbothioamide
SMILESNC(=S)N1CCNC(=O)C1
InChIInChI=1S/C5H9N3OS/c6-5(10)8-2-1-7-4(9)3-8/h1-3H2,(H2,6,10)(H,7,9)
InChIKeyKJVKYUOLMXYXMX-UHFFFAOYSA-N
XLogP-1.34
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-oxopiperazine-1-carbothioamide?
The IUPAC name of 3-oxopiperazine-1-carbothioamide (CID 16792679) is 3-oxopiperazine-1-carbothioamide.
What is the SMILES notation for 3-oxopiperazine-1-carbothioamide?
The canonical SMILES for 3-oxopiperazine-1-carbothioamide is NC(=S)N1CCNC(=O)C1.
What is the InChIKey of 3-oxopiperazine-1-carbothioamide?
The InChIKey is KJVKYUOLMXYXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3OS/c6-5(10)8-2-1-7-4(9)3-8/h1-3H2,(H2,6,10)(H,7,9).
What are the key properties of 3-oxopiperazine-1-carbothioamide?
3-oxopiperazine-1-carbothioamide has a molecular weight of 159.21 g/mol, XLogP of -1.34, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopiperazine-1-carbothioamide is sourced from PubChem (CID 16792679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).