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

C11H14N2O2S — CID 3033361

IUPAC5-but-3-en-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(C(C)C=C)C(=O)NC(=S)NC1=O
InChIInChI=1S/C11H14N2O2S/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4-5,7H,1-2,6H2,3H3,(H2,12,13,14,15,16)
InChIKeyCIFKLCGMJLPAFM-UHFFFAOYSA-N
MW238.31 g/mol
LogP0.90
Rot. Bonds4

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

5-but-3-en-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3033361) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 5-but-3-en-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-but-3-en-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3033361
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name5-but-3-en-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCC1(C(C)C=C)C(=O)NC(=S)NC1=O
InChIInChI=1S/C11H14N2O2S/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4-5,7H,1-2,6H2,3H3,(H2,12,13,14,15,16)
InChIKeyCIFKLCGMJLPAFM-UHFFFAOYSA-N
XLogP0.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 50.90
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-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-but-3-en-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3033361) is 5-but-3-en-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-but-3-en-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-but-3-en-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCC1(C(C)C=C)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-but-3-en-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CIFKLCGMJLPAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4-5,7H,1-2,6H2,3H3,(H2,12,13,14,15,16).
What are the key properties of 5-but-3-en-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-but-3-en-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 238.31 g/mol, XLogP of 0.90, 4 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-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3033361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).