(3E)-3-benzylidene-6-sulfanylidenepiperazine-2,5-dione

C11H8N2O2S — CID 167946469

IUPAC(3E)-3-benzylidene-6-sulfanylidenepiperazine-2,5-dione
SMILESO=C1N/C(=C/c2ccccc2)C(=O)NC1=S
InChIInChI=1S/C11H8N2O2S/c14-9-8(12-10(15)11(16)13-9)6-7-4-2-1-3-5-7/h1-6H,(H,12,15)(H,13,14,16)/b8-6+
InChIKeyLIXKXIBWQFKDSF-SOFGYWHQSA-N
MW232.26 g/mol
LogP0.60
Rot. Bonds1

About (3E)-3-benzylidene-6-sulfanylidenepiperazine-2,5-dione

(3E)-3-benzylidene-6-sulfanylidenepiperazine-2,5-dione (PubChem CID 167946469) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is (3E)-3-benzylidene-6-sulfanylidenepiperazine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-benzylidene-6-sulfanylidenepiperazine-2,5-dione
PubChem CID167946469
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Name(3E)-3-benzylidene-6-sulfanylidenepiperazine-2,5-dione
SMILESO=C1N/C(=C/c2ccccc2)C(=O)NC1=S
InChIInChI=1S/C11H8N2O2S/c14-9-8(12-10(15)11(16)13-9)6-7-4-2-1-3-5-7/h1-6H,(H,12,15)(H,13,14,16)/b8-6+
InChIKeyLIXKXIBWQFKDSF-SOFGYWHQSA-N
XLogP0.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-6-sulfanylidenepiperazine-2,5-dione?
The IUPAC name of (3E)-3-benzylidene-6-sulfanylidenepiperazine-2,5-dione (CID 167946469) is (3E)-3-benzylidene-6-sulfanylidenepiperazine-2,5-dione.
What is the SMILES notation for (3E)-3-benzylidene-6-sulfanylidenepiperazine-2,5-dione?
The canonical SMILES for (3E)-3-benzylidene-6-sulfanylidenepiperazine-2,5-dione is O=C1N/C(=C/c2ccccc2)C(=O)NC1=S.
What is the InChIKey of (3E)-3-benzylidene-6-sulfanylidenepiperazine-2,5-dione?
The InChIKey is LIXKXIBWQFKDSF-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H8N2O2S/c14-9-8(12-10(15)11(16)13-9)6-7-4-2-1-3-5-7/h1-6H,(H,12,15)(H,13,14,16)/b8-6+.
What are the key properties of (3E)-3-benzylidene-6-sulfanylidenepiperazine-2,5-dione?
(3E)-3-benzylidene-6-sulfanylidenepiperazine-2,5-dione has a molecular weight of 232.26 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-6-sulfanylidenepiperazine-2,5-dione is sourced from PubChem (CID 167946469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).