4-(2-sulfanylethanimidoyl)piperazine-2,6-dione;hydrochloride

C6H10ClN3O2S — CID 21293007

IUPAC4-(2-sulfanylethanimidoyl)piperazine-2,6-dione;hydrochloride
SMILESCl.[H]/N=C(\CS)N1CC(=O)NC(=O)C1
InChIInChI=1S/C6H9N3O2S.ClH/c7-4(3-12)9-1-5(10)8-6(11)2-9;/h7,12H,1-3H2,(H,8,10,11);1H/b7-4+;
InChIKeyAQYYVTBLPVDEBX-KQGICBIGSA-N
MW223.68 g/mol
LogP-0.73
Rot. Bonds1

About 4-(2-sulfanylethanimidoyl)piperazine-2,6-dione;hydrochloride

4-(2-sulfanylethanimidoyl)piperazine-2,6-dione;hydrochloride (PubChem CID 21293007) has the molecular formula C6H10ClN3O2S and a molecular weight of 223.68 g/mol. Its IUPAC name is 4-(2-sulfanylethanimidoyl)piperazine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name4-(2-sulfanylethanimidoyl)piperazine-2,6-dione;hydrochloride
PubChem CID21293007
Molecular FormulaC6H10ClN3O2S
Molecular Weight223.68 g/mol
Exact Mass223.02
IUPAC Name4-(2-sulfanylethanimidoyl)piperazine-2,6-dione;hydrochloride
SMILESCl.[H]/N=C(\CS)N1CC(=O)NC(=O)C1
InChIInChI=1S/C6H9N3O2S.ClH/c7-4(3-12)9-1-5(10)8-6(11)2-9;/h7,12H,1-3H2,(H,8,10,11);1H/b7-4+;
InChIKeyAQYYVTBLPVDEBX-KQGICBIGSA-N
XLogP-0.73
TPSA73.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.68
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-sulfanylethanimidoyl)piperazine-2,6-dione;hydrochloride?
The IUPAC name of 4-(2-sulfanylethanimidoyl)piperazine-2,6-dione;hydrochloride (CID 21293007) is 4-(2-sulfanylethanimidoyl)piperazine-2,6-dione;hydrochloride.
What is the SMILES notation for 4-(2-sulfanylethanimidoyl)piperazine-2,6-dione;hydrochloride?
The canonical SMILES for 4-(2-sulfanylethanimidoyl)piperazine-2,6-dione;hydrochloride is Cl.[H]/N=C(\CS)N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-(2-sulfanylethanimidoyl)piperazine-2,6-dione;hydrochloride?
The InChIKey is AQYYVTBLPVDEBX-KQGICBIGSA-N. The full InChI is InChI=1S/C6H9N3O2S.ClH/c7-4(3-12)9-1-5(10)8-6(11)2-9;/h7,12H,1-3H2,(H,8,10,11);1H/b7-4+;.
What are the key properties of 4-(2-sulfanylethanimidoyl)piperazine-2,6-dione;hydrochloride?
4-(2-sulfanylethanimidoyl)piperazine-2,6-dione;hydrochloride has a molecular weight of 223.68 g/mol, XLogP of -0.73, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylethanimidoyl)piperazine-2,6-dione;hydrochloride is sourced from PubChem (CID 21293007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).