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

C14H15FN2O3S — CID 2919808

IUPAC5-(dimethyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESCS(C)=C1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C14H15FN2O3S/c1-21(2)11-12(18)16-14(20)17(13(11)19)8-7-9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H,16,18,20)
InChIKeyXCDNGFTZWPVLKC-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.15
Rot. Bonds3

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

5-(dimethyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 2919808) has the molecular formula C14H15FN2O3S and a molecular weight of 310.35 g/mol. Its IUPAC name is 5-(dimethyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(dimethyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
PubChem CID2919808
Molecular FormulaC14H15FN2O3S
Molecular Weight310.35 g/mol
Exact Mass310.08
IUPAC Name5-(dimethyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESCS(C)=C1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C14H15FN2O3S/c1-21(2)11-12(18)16-14(20)17(13(11)19)8-7-9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H,16,18,20)
InChIKeyXCDNGFTZWPVLKC-UHFFFAOYSA-N
XLogP1.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.15
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-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(dimethyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione (CID 2919808) is 5-(dimethyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(dimethyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(dimethyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione is CS(C)=C1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O.
What is the InChIKey of 5-(dimethyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is XCDNGFTZWPVLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3S/c1-21(2)11-12(18)16-14(20)17(13(11)19)8-7-9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H,16,18,20).
What are the key properties of 5-(dimethyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
5-(dimethyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 310.35 g/mol, XLogP of 1.15, 3 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-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2919808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).