5-benzylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H16N2O2S — CID 4230450

IUPAC5-benzylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccccc2)C(=O)N(CC)C1=S
InChIInChI=1S/C15H16N2O2S/c1-3-16-13(18)12(10-11-8-6-5-7-9-11)14(19)17(4-2)15(16)20/h5-10H,3-4H2,1-2H3
InChIKeyKQUKDRPNVOIRAT-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.07
Rot. Bonds3

About 5-benzylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-benzylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 4230450) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 5-benzylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-benzylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID4230450
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name5-benzylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccccc2)C(=O)N(CC)C1=S
InChIInChI=1S/C15H16N2O2S/c1-3-16-13(18)12(10-11-8-6-5-7-9-11)14(19)17(4-2)15(16)20/h5-10H,3-4H2,1-2H3
InChIKeyKQUKDRPNVOIRAT-UHFFFAOYSA-N
XLogP2.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-benzylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 4230450) is 5-benzylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-benzylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-benzylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2ccccc2)C(=O)N(CC)C1=S.
What is the InChIKey of 5-benzylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KQUKDRPNVOIRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-3-16-13(18)12(10-11-8-6-5-7-9-11)14(19)17(4-2)15(16)20/h5-10H,3-4H2,1-2H3.
What are the key properties of 5-benzylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-benzylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 288.37 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 4230450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).