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

C9H12N2O2S — CID 3409334

IUPAC5-ethyl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(CC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C9H12N2O2S/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3H,1,4-5H2,2H3,(H2,10,11,12,13,14)
InChIKeyUWDYLKHIZYMJSU-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.49
Rot. Bonds3

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

5-ethyl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3409334) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 5-ethyl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-ethyl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3409334
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name5-ethyl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(CC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C9H12N2O2S/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3H,1,4-5H2,2H3,(H2,10,11,12,13,14)
InChIKeyUWDYLKHIZYMJSU-UHFFFAOYSA-N
XLogP0.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.49
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-ethyl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3409334) is 5-ethyl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-ethyl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-ethyl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCC1(CC)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-ethyl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UWDYLKHIZYMJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3H,1,4-5H2,2H3,(H2,10,11,12,13,14).
What are the key properties of 5-ethyl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-ethyl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 212.27 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3409334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).