1-ethyl-4-(sulfanylmethyl)piperazine-2,3-dione

C7H12N2O2S — CID 18401480

IUPAC1-ethyl-4-(sulfanylmethyl)piperazine-2,3-dione
SMILESCCN1CCN(CS)C(=O)C1=O
InChIInChI=1S/C7H12N2O2S/c1-2-8-3-4-9(5-12)7(11)6(8)10/h12H,2-5H2,1H3
InChIKeyPHGIVXSKCOXKML-UHFFFAOYSA-N
MW188.25 g/mol
LogP-0.44
Rot. Bonds2

About 1-ethyl-4-(sulfanylmethyl)piperazine-2,3-dione

1-ethyl-4-(sulfanylmethyl)piperazine-2,3-dione (PubChem CID 18401480) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 1-ethyl-4-(sulfanylmethyl)piperazine-2,3-dione.

Molecular Properties

Compound Name1-ethyl-4-(sulfanylmethyl)piperazine-2,3-dione
PubChem CID18401480
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name1-ethyl-4-(sulfanylmethyl)piperazine-2,3-dione
SMILESCCN1CCN(CS)C(=O)C1=O
InChIInChI=1S/C7H12N2O2S/c1-2-8-3-4-9(5-12)7(11)6(8)10/h12H,2-5H2,1H3
InChIKeyPHGIVXSKCOXKML-UHFFFAOYSA-N
XLogP-0.44
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(sulfanylmethyl)piperazine-2,3-dione?
The IUPAC name of 1-ethyl-4-(sulfanylmethyl)piperazine-2,3-dione (CID 18401480) is 1-ethyl-4-(sulfanylmethyl)piperazine-2,3-dione.
What is the SMILES notation for 1-ethyl-4-(sulfanylmethyl)piperazine-2,3-dione?
The canonical SMILES for 1-ethyl-4-(sulfanylmethyl)piperazine-2,3-dione is CCN1CCN(CS)C(=O)C1=O.
What is the InChIKey of 1-ethyl-4-(sulfanylmethyl)piperazine-2,3-dione?
The InChIKey is PHGIVXSKCOXKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-2-8-3-4-9(5-12)7(11)6(8)10/h12H,2-5H2,1H3.
What are the key properties of 1-ethyl-4-(sulfanylmethyl)piperazine-2,3-dione?
1-ethyl-4-(sulfanylmethyl)piperazine-2,3-dione has a molecular weight of 188.25 g/mol, XLogP of -0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(sulfanylmethyl)piperazine-2,3-dione is sourced from PubChem (CID 18401480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).