5-butan-2-yl-5-ethyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C11H18N2O2S — CID 3032858

IUPAC5-butan-2-yl-5-ethyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC(C)C1(CC)C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C11H18N2O2S/c1-5-7(3)11(6-2)8(14)12-10(16)13(4)9(11)15/h7H,5-6H2,1-4H3,(H,12,14,16)
InChIKeyCNGMYBINWGHKIM-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.30
Rot. Bonds3

About 5-butan-2-yl-5-ethyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-butan-2-yl-5-ethyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3032858) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 5-butan-2-yl-5-ethyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-butan-2-yl-5-ethyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3032858
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name5-butan-2-yl-5-ethyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCC(C)C1(CC)C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C11H18N2O2S/c1-5-7(3)11(6-2)8(14)12-10(16)13(4)9(11)15/h7H,5-6H2,1-4H3,(H,12,14,16)
InChIKeyCNGMYBINWGHKIM-UHFFFAOYSA-N
XLogP1.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.30
H-Bond Donors ≤ 51
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-butan-2-yl-5-ethyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-butan-2-yl-5-ethyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3032858) is 5-butan-2-yl-5-ethyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-butan-2-yl-5-ethyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-butan-2-yl-5-ethyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCC(C)C1(CC)C(=O)NC(=S)N(C)C1=O.
What is the InChIKey of 5-butan-2-yl-5-ethyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CNGMYBINWGHKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-5-7(3)11(6-2)8(14)12-10(16)13(4)9(11)15/h7H,5-6H2,1-4H3,(H,12,14,16).
What are the key properties of 5-butan-2-yl-5-ethyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-butan-2-yl-5-ethyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 242.34 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-5-ethyl-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3032858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).