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

C11H16N2O2S — CID 154276962

IUPAC1-cyclohexyl-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)CC(=O)N(C2CCCCC2)C1=S
InChIInChI=1S/C11H16N2O2S/c1-12-9(14)7-10(15)13(11(12)16)8-5-3-2-4-6-8/h8H,2-7H2,1H3
InChIKeyVLGMRMHXLSATJK-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.29
Rot. Bonds1

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

1-cyclohexyl-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 154276962) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 1-cyclohexyl-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-cyclohexyl-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID154276962
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name1-cyclohexyl-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)CC(=O)N(C2CCCCC2)C1=S
InChIInChI=1S/C11H16N2O2S/c1-12-9(14)7-10(15)13(11(12)16)8-5-3-2-4-6-8/h8H,2-7H2,1H3
InChIKeyVLGMRMHXLSATJK-UHFFFAOYSA-N
XLogP1.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.29
H-Bond Donors ≤ 50
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 1-cyclohexyl-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-cyclohexyl-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 154276962) is 1-cyclohexyl-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-cyclohexyl-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-cyclohexyl-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)CC(=O)N(C2CCCCC2)C1=S.
What is the InChIKey of 1-cyclohexyl-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VLGMRMHXLSATJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-12-9(14)7-10(15)13(11(12)16)8-5-3-2-4-6-8/h8H,2-7H2,1H3.
What are the key properties of 1-cyclohexyl-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-cyclohexyl-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 240.33 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 154276962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).