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

C12H16N2O2S — CID 3033345

IUPAC5-(cyclohexen-1-yl)-1,5-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(C)(C2=CCCCC2)C(=O)NC1=S
InChIInChI=1S/C12H16N2O2S/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)
InChIKeyNJNWLKGRTSAJLS-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.37
Rot. Bonds1

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

5-(cyclohexen-1-yl)-1,5-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3033345) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-1,5-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)-1,5-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3033345
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name5-(cyclohexen-1-yl)-1,5-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(C)(C2=CCCCC2)C(=O)NC1=S
InChIInChI=1S/C12H16N2O2S/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)
InChIKeyNJNWLKGRTSAJLS-UHFFFAOYSA-N
XLogP1.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
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)-1,5-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(cyclohexen-1-yl)-1,5-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3033345) is 5-(cyclohexen-1-yl)-1,5-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(cyclohexen-1-yl)-1,5-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(cyclohexen-1-yl)-1,5-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(C)(C2=CCCCC2)C(=O)NC1=S.
What is the InChIKey of 5-(cyclohexen-1-yl)-1,5-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NJNWLKGRTSAJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17).
What are the key properties of 5-(cyclohexen-1-yl)-1,5-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(cyclohexen-1-yl)-1,5-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 252.34 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-yl)-1,5-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3033345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).