1,3-diethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H20N2O2S — CID 2408926

IUPAC1,3-diethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)cc1
InChIInChI=1S/C17H20N2O2S/c1-4-12-7-9-13(10-8-12)11-14-15(20)18(5-2)17(22)19(6-3)16(14)21/h7-11H,4-6H2,1-3H3
InChIKeyFVQJEUWLHKMVPI-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.63
Rot. Bonds4

About 1,3-diethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-diethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2408926) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1,3-diethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2408926
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1,3-diethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)cc1
InChIInChI=1S/C17H20N2O2S/c1-4-12-7-9-13(10-8-12)11-14-15(20)18(5-2)17(22)19(6-3)16(14)21/h7-11H,4-6H2,1-3H3
InChIKeyFVQJEUWLHKMVPI-UHFFFAOYSA-N
XLogP2.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2408926) is 1,3-diethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)cc1.
What is the InChIKey of 1,3-diethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FVQJEUWLHKMVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-4-12-7-9-13(10-8-12)11-14-15(20)18(5-2)17(22)19(6-3)16(14)21/h7-11H,4-6H2,1-3H3.
What are the key properties of 1,3-diethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 316.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2408926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).