5-cyclopent-2-en-1-yl-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H16N2O2S — CID 3033350

IUPAC5-cyclopent-2-en-1-yl-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCC1(C2C=CCC2)C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H16N2O2S/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h3,5,8H,2,4,6-7H2,1H3,(H2,13,14,15,16,17)
InChIKeyDFUBOMNQHZYIFQ-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.27
Rot. Bonds3

About 5-cyclopent-2-en-1-yl-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-cyclopent-2-en-1-yl-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3033350) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 5-cyclopent-2-en-1-yl-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-cyclopent-2-en-1-yl-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3033350
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name5-cyclopent-2-en-1-yl-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCC1(C2C=CCC2)C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H16N2O2S/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h3,5,8H,2,4,6-7H2,1H3,(H2,13,14,15,16,17)
InChIKeyDFUBOMNQHZYIFQ-UHFFFAOYSA-N
XLogP1.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.27
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-cyclopent-2-en-1-yl-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-cyclopent-2-en-1-yl-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3033350) is 5-cyclopent-2-en-1-yl-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-cyclopent-2-en-1-yl-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-cyclopent-2-en-1-yl-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCC1(C2C=CCC2)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-cyclopent-2-en-1-yl-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DFUBOMNQHZYIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h3,5,8H,2,4,6-7H2,1H3,(H2,13,14,15,16,17).
What are the key properties of 5-cyclopent-2-en-1-yl-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-cyclopent-2-en-1-yl-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 252.34 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopent-2-en-1-yl-5-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3033350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).