5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C11H16N2O2S — CID 3033358

IUPAC5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(CC)(CC)C(=O)NC1=S
InChIInChI=1S/C11H16N2O2S/c1-4-7-13-9(15)11(5-2,6-3)8(14)12-10(13)16/h4H,1,5-7H2,2-3H3,(H,12,14,16)
InChIKeyHJKKBKYNRQTIST-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.22
Rot. Bonds4

About 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3033358) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3033358
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(CC)(CC)C(=O)NC1=S
InChIInChI=1S/C11H16N2O2S/c1-4-7-13-9(15)11(5-2,6-3)8(14)12-10(13)16/h4H,1,5-7H2,2-3H3,(H,12,14,16)
InChIKeyHJKKBKYNRQTIST-UHFFFAOYSA-N
XLogP1.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Barbituric acid, 1-allyl-5,5-diethyl-
CID 24186
Barbituric acid, 1,3-diallyl-5,5-diethyl-
CID 26521
1,5,5-Triallylbarbituric acid
CID 48174
Barbituric acid, 1-allyl-5-ethyl-5-isopropenyl-
CID 48538
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-1-methyl-3-(2-propenyl)-
CID 3065039
Barbituric acid, 1-butyl-5,5-diallyl-
CID 141563
5-Ethyl-5-(3-methylbutyl)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033359
1-Ethyl-5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione
CID 67259344
5-Acetyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5004440
1-ethyl-5-[(E)-prop-1-enyl]-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5381891
4,5H)-Pyrimidinedione, 5,5-diethyldihydro-1-(2-propenyl)-2-thioxo-, monosodium salt
CID 54608287
5-(2-Methylbutyl)-5-prop-2-enyl-1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 20041138

Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3033358) is 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(CC)(CC)C(=O)NC1=S.
What is the InChIKey of 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HJKKBKYNRQTIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-4-7-13-9(15)11(5-2,6-3)8(14)12-10(13)16/h4H,1,5-7H2,2-3H3,(H,12,14,16).
What are the key properties of 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 240.33 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3033358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).