5-[(E)-3-phenylprop-2-enyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H12N2O2S — CID 1067804

IUPAC5-[(E)-3-phenylprop-2-enyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1C/C=C/c1ccccc1
InChIInChI=1S/C13H12N2O2S/c16-11-10(12(17)15-13(18)14-11)8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2,(H2,14,15,16,17,18)/b7-4+
InChIKeyKMYMEJWHTJDINQ-QPJJXVBHSA-N
MW260.32 g/mol
LogP1.24
Rot. Bonds3

About 5-[(E)-3-phenylprop-2-enyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(E)-3-phenylprop-2-enyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1067804) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 5-[(E)-3-phenylprop-2-enyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(E)-3-phenylprop-2-enyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1067804
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name5-[(E)-3-phenylprop-2-enyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1C/C=C/c1ccccc1
InChIInChI=1S/C13H12N2O2S/c16-11-10(12(17)15-13(18)14-11)8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2,(H2,14,15,16,17,18)/b7-4+
InChIKeyKMYMEJWHTJDINQ-QPJJXVBHSA-N
XLogP1.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.24
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-phenylprop-2-enyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(E)-3-phenylprop-2-enyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1067804) is 5-[(E)-3-phenylprop-2-enyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(E)-3-phenylprop-2-enyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(E)-3-phenylprop-2-enyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1C/C=C/c1ccccc1.
What is the InChIKey of 5-[(E)-3-phenylprop-2-enyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KMYMEJWHTJDINQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H12N2O2S/c16-11-10(12(17)15-13(18)14-11)8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2,(H2,14,15,16,17,18)/b7-4+.
What are the key properties of 5-[(E)-3-phenylprop-2-enyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(E)-3-phenylprop-2-enyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 260.32 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-phenylprop-2-enyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1067804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).