[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate

C9H16N4O2S — CID 65212325

IUPAC[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C9H16N4O2S/c1-7(14)12-2-4-13(5-3-12)8(15)6-16-9(10)11/h2-6H2,1H3,(H3,10,11)
InChIKeyWZBYMGVPAQFEMK-UHFFFAOYSA-N
MW244.32 g/mol
LogP-0.70
Rot. Bonds2

About [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate (PubChem CID 65212325) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate
PubChem CID65212325
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C9H16N4O2S/c1-7(14)12-2-4-13(5-3-12)8(15)6-16-9(10)11/h2-6H2,1H3,(H3,10,11)
InChIKeyWZBYMGVPAQFEMK-UHFFFAOYSA-N
XLogP-0.70
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate (CID 65212325) is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate?
The InChIKey is WZBYMGVPAQFEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-7(14)12-2-4-13(5-3-12)8(15)6-16-9(10)11/h2-6H2,1H3,(H3,10,11).
What are the key properties of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate?
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate has a molecular weight of 244.32 g/mol, XLogP of -0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 65212325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).