5-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C10H14N2O2S — CID 2057467

IUPAC5-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1C1CCCCC1
InChIInChI=1S/C10H14N2O2S/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h6-7H,1-5H2,(H2,11,12,13,14,15)
InChIKeyVDDKMRWZYDZMHL-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.71
Rot. Bonds1

About 5-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2057467) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 5-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2057467
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name5-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1C1CCCCC1
InChIInChI=1S/C10H14N2O2S/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h6-7H,1-5H2,(H2,11,12,13,14,15)
InChIKeyVDDKMRWZYDZMHL-UHFFFAOYSA-N
XLogP0.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.71
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-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2057467) is 5-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VDDKMRWZYDZMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c13-8-7(6-4-2-1-3-5-6)9(14)12-10(15)11-8/h6-7H,1-5H2,(H2,11,12,13,14,15).
What are the key properties of 5-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 226.30 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2057467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).