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

C12H20N2O2S — CID 3033402

IUPAC5-butan-2-yl-5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCC1(C(C)CC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H20N2O2S/c1-4-6-7-12(8(3)5-2)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyILCQXUKJCOXNEH-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.74
Rot. Bonds5

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

5-butan-2-yl-5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3033402) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 5-butan-2-yl-5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-butan-2-yl-5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3033402
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name5-butan-2-yl-5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCC1(C(C)CC)C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H20N2O2S/c1-4-6-7-12(8(3)5-2)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyILCQXUKJCOXNEH-UHFFFAOYSA-N
XLogP1.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.74
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-butan-2-yl-5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-butan-2-yl-5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3033402) is 5-butan-2-yl-5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-butan-2-yl-5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-butan-2-yl-5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCC1(C(C)CC)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-butan-2-yl-5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ILCQXUKJCOXNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-4-6-7-12(8(3)5-2)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17).
What are the key properties of 5-butan-2-yl-5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-butan-2-yl-5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 256.37 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-5-butyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3033402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).