5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H16N2O2S — CID 3033466

IUPAC5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H16N2O2S/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)
InChIKeyYOACNMNKMBYTSI-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.41
Rot. Bonds2

About 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3033466) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3033466
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H16N2O2S/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)
InChIKeyYOACNMNKMBYTSI-UHFFFAOYSA-N
XLogP1.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.41
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-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3033466) is 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCC1(C2=CCCCC2)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YOACNMNKMBYTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17).
What are the key properties of 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 252.34 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-yl)-5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3033466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).