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

C20H27FN2O3S — CID 2919800

IUPAC5-(dibutyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCS(CCCC)=C1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H27FN2O3S/c1-3-5-13-27(14-6-4-2)17-18(24)22-20(26)23(19(17)25)12-11-15-7-9-16(21)10-8-15/h7-10H,3-6,11-14H2,1-2H3,(H,22,24,26)
InChIKeyCUZWJYOXRGMVCW-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.49
Rot. Bonds9

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

5-(dibutyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 2919800) has the molecular formula C20H27FN2O3S and a molecular weight of 394.51 g/mol. Its IUPAC name is 5-(dibutyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(dibutyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
PubChem CID2919800
Molecular FormulaC20H27FN2O3S
Molecular Weight394.51 g/mol
Exact Mass394.17
IUPAC Name5-(dibutyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCS(CCCC)=C1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C20H27FN2O3S/c1-3-5-13-27(14-6-4-2)17-18(24)22-20(26)23(19(17)25)12-11-15-7-9-16(21)10-8-15/h7-10H,3-6,11-14H2,1-2H3,(H,22,24,26)
InChIKeyCUZWJYOXRGMVCW-UHFFFAOYSA-N
XLogP3.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.49
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-(dibutyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(dibutyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione (CID 2919800) is 5-(dibutyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(dibutyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(dibutyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione is CCCCS(CCCC)=C1C(=O)NC(=O)N(CCc2ccc(F)cc2)C1=O.
What is the InChIKey of 5-(dibutyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is CUZWJYOXRGMVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3S/c1-3-5-13-27(14-6-4-2)17-18(24)22-20(26)23(19(17)25)12-11-15-7-9-16(21)10-8-15/h7-10H,3-6,11-14H2,1-2H3,(H,22,24,26).
What are the key properties of 5-(dibutyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione?
5-(dibutyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 394.51 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dibutyl-lambda4-sulfanylidene)-1-[2-(4-fluorophenyl)ethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2919800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).