[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate

C9H17N5O2S — CID 77059995

IUPAC[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESCC(=O)N1CCN(C(=O)CSC(N)=NN)CC1
InChIInChI=1S/C9H17N5O2S/c1-7(15)13-2-4-14(5-3-13)8(16)6-17-9(10)12-11/h2-6,11H2,1H3,(H2,10,12)
InChIKeyKRKCXXSZVCEUHY-UHFFFAOYSA-N
MW259.33 g/mol
LogP-1.40
Rot. Bonds2

About [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate (PubChem CID 77059995) has the molecular formula C9H17N5O2S and a molecular weight of 259.33 g/mol. Its IUPAC name is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate
PubChem CID77059995
Molecular FormulaC9H17N5O2S
Molecular Weight259.33 g/mol
Exact Mass259.11
IUPAC Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESCC(=O)N1CCN(C(=O)CSC(N)=NN)CC1
InChIInChI=1S/C9H17N5O2S/c1-7(15)13-2-4-14(5-3-13)8(16)6-17-9(10)12-11/h2-6,11H2,1H3,(H2,10,12)
InChIKeyKRKCXXSZVCEUHY-UHFFFAOYSA-N
XLogP-1.40
TPSA105.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate?
The IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate (CID 77059995) is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate.
What is the SMILES notation for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate?
The canonical SMILES for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate is CC(=O)N1CCN(C(=O)CSC(N)=NN)CC1.
What is the InChIKey of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate?
The InChIKey is KRKCXXSZVCEUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2S/c1-7(15)13-2-4-14(5-3-13)8(16)6-17-9(10)12-11/h2-6,11H2,1H3,(H2,10,12).
What are the key properties of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate?
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate has a molecular weight of 259.33 g/mol, XLogP of -1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate is sourced from PubChem (CID 77059995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).