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

C13H13FN2O3S — CID 2919752

IUPAC5-(dimethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCS(C)=C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C13H13FN2O3S/c1-20(2)10-11(17)15-13(19)16(12(10)18)7-8-3-5-9(14)6-4-8/h3-6H,7H2,1-2H3,(H,15,17,19)
InChIKeyCZAJUMLCEPCHSC-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.11
Rot. Bonds2

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

5-(dimethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 2919752) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is 5-(dimethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(dimethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID2919752
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name5-(dimethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCS(C)=C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C13H13FN2O3S/c1-20(2)10-11(17)15-13(19)16(12(10)18)7-8-3-5-9(14)6-4-8/h3-6H,7H2,1-2H3,(H,15,17,19)
InChIKeyCZAJUMLCEPCHSC-UHFFFAOYSA-N
XLogP1.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.11
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-(dimethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(dimethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 2919752) is 5-(dimethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(dimethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(dimethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione is CS(C)=C1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 5-(dimethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is CZAJUMLCEPCHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c1-20(2)10-11(17)15-13(19)16(12(10)18)7-8-3-5-9(14)6-4-8/h3-6H,7H2,1-2H3,(H,15,17,19).
What are the key properties of 5-(dimethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
5-(dimethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 296.32 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethyl-lambda4-sulfanylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2919752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).