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

C15H16N2O2S — CID 880513

IUPAC5-[(4-ethylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1
InChIInChI=1S/C15H16N2O2S/c1-4-10-5-7-11(8-6-10)9-12-13(18)16(2)15(20)17(3)14(12)19/h5-9H,4H2,1-3H3
InChIKeyCOBAAWMMMQKVEA-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.85
Rot. Bonds2

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

5-[(4-ethylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 880513) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 5-[(4-ethylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4-ethylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID880513
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name5-[(4-ethylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1
InChIInChI=1S/C15H16N2O2S/c1-4-10-5-7-11(8-6-10)9-12-13(18)16(2)15(20)17(3)14(12)19/h5-9H,4H2,1-3H3
InChIKeyCOBAAWMMMQKVEA-UHFFFAOYSA-N
XLogP1.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.85
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 5-[(4-ethylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4-ethylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 880513) is 5-[(4-ethylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4-ethylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4-ethylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1.
What is the InChIKey of 5-[(4-ethylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is COBAAWMMMQKVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-4-10-5-7-11(8-6-10)9-12-13(18)16(2)15(20)17(3)14(12)19/h5-9H,4H2,1-3H3.
What are the key properties of 5-[(4-ethylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(4-ethylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 288.37 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 880513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).