1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H12N2O2S — CID 886790

IUPAC1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccccc1N1C(=O)CC(=O)NC1=S
InChIInChI=1S/C12H12N2O2S/c1-2-8-5-3-4-6-9(8)14-11(16)7-10(15)13-12(14)17/h3-6H,2,7H2,1H3,(H,13,15,17)
InChIKeyXBTAPHRGKMYYOF-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.39
Rot. Bonds2

About 1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 886790) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID886790
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccccc1N1C(=O)CC(=O)NC1=S
InChIInChI=1S/C12H12N2O2S/c1-2-8-5-3-4-6-9(8)14-11(16)7-10(15)13-12(14)17/h3-6H,2,7H2,1H3,(H,13,15,17)
InChIKeyXBTAPHRGKMYYOF-UHFFFAOYSA-N
XLogP1.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Phetharbital
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CID 2267094

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 886790) is 1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccccc1N1C(=O)CC(=O)NC1=S.
What is the InChIKey of 1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XBTAPHRGKMYYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-8-5-3-4-6-9(8)14-11(16)7-10(15)13-12(14)17/h3-6H,2,7H2,1H3,(H,13,15,17).
What are the key properties of 1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 248.31 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 886790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).