5-(diethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione

C15H17FN2O3S — CID 2927341

IUPAC5-(diethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCS(CC)=C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C15H17FN2O3S/c1-3-22(4-2)12-13(19)17-15(21)18(14(12)20)9-10-5-7-11(16)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,17,19,21)
InChIKeyHLLPBEFSCHQKIC-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.89
Rot. Bonds4

About 5-(diethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione

5-(diethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 2927341) has the molecular formula C15H17FN2O3S and a molecular weight of 324.38 g/mol. Its IUPAC name is 5-(diethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(diethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID2927341
Molecular FormulaC15H17FN2O3S
Molecular Weight324.38 g/mol
Exact Mass324.09
IUPAC Name5-(diethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCS(CC)=C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C15H17FN2O3S/c1-3-22(4-2)12-13(19)17-15(21)18(14(12)20)9-10-5-7-11(16)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,17,19,21)
InChIKeyHLLPBEFSCHQKIC-UHFFFAOYSA-N
XLogP1.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(diethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(diethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 2927341) is 5-(diethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(diethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(diethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione is CCS(CC)=C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 5-(diethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is HLLPBEFSCHQKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3S/c1-3-22(4-2)12-13(19)17-15(21)18(14(12)20)9-10-5-7-11(16)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,17,19,21).
What are the key properties of 5-(diethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
5-(diethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 324.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2927341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).