5-(diethyl-λ4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione

C16H19FN2O3S — CID 3776035

IUPAC5-(diethyl-λ4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESCCS(CC)=C1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C16H19FN2O3S/c1-3-23(4-2)13-14(20)18-16(22)19(15(13)21)10-9-11-5-7-12(17)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,20,22)
InChIKeySNXYBNVWXCMYCN-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.93
Rot. Bonds5

About 5-(diethyl-λ4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione

5-(diethyl-λ4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 3776035) has the molecular formula C16H19FN2O3S and a molecular weight of 338.40 g/mol. Its IUPAC name is 5-(diethyl-λ4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(diethyl-λ4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
PubChem CID3776035
Molecular FormulaC16H19FN2O3S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Name5-(diethyl-λ4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESCCS(CC)=C1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C16H19FN2O3S/c1-3-23(4-2)13-14(20)18-16(22)19(15(13)21)10-9-11-5-7-12(17)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,20,22)
InChIKeySNXYBNVWXCMYCN-UHFFFAOYSA-N
XLogP1.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.93
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-λ4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(diethyl-λ4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione (CID 3776035) is 5-(diethyl-λ4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(diethyl-λ4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(diethyl-λ4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione is CCS(CC)=C1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O.
What is the InChIKey of 5-(diethyl-λ4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is SNXYBNVWXCMYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3S/c1-3-23(4-2)13-14(20)18-16(22)19(15(13)21)10-9-11-5-7-12(17)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,20,22).
What are the key properties of 5-(diethyl-λ4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
5-(diethyl-λ4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 338.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethyl-λ4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3776035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).