5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C10H14N2O2S — CID 3033380

IUPAC5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CC(C)C1(CC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C10H14N2O2S/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
InChIKeyWNZAQJGCZRRQSX-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.74
Rot. Bonds3

About 5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3033380) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3033380
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CC(C)C1(CC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C10H14N2O2S/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
InChIKeyWNZAQJGCZRRQSX-UHFFFAOYSA-N
XLogP0.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.74
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-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3033380) is 5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CC(C)C1(CC)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WNZAQJGCZRRQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15).
What are the key properties of 5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 226.30 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-en-2-yl-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3033380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).