5-acetyl-1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H22N2O3S — CID 23468216

IUPAC5-acetyl-1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCN1C(=O)C(C(C)=O)C(=O)N(CCCC)C1=S
InChIInChI=1S/C14H22N2O3S/c1-4-6-8-15-12(18)11(10(3)17)13(19)16(14(15)20)9-7-5-2/h11H,4-9H2,1-3H3
InChIKeyLDSYRBLHZPDGKZ-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.75
Rot. Bonds7

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

5-acetyl-1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 23468216) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 5-acetyl-1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-acetyl-1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID23468216
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name5-acetyl-1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCN1C(=O)C(C(C)=O)C(=O)N(CCCC)C1=S
InChIInChI=1S/C14H22N2O3S/c1-4-6-8-15-12(18)11(10(3)17)13(19)16(14(15)20)9-7-5-2/h11H,4-9H2,1-3H3
InChIKeyLDSYRBLHZPDGKZ-UHFFFAOYSA-N
XLogP1.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-acetyl-1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-acetyl-1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 23468216) is 5-acetyl-1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-acetyl-1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-acetyl-1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCN1C(=O)C(C(C)=O)C(=O)N(CCCC)C1=S.
What is the InChIKey of 5-acetyl-1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LDSYRBLHZPDGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-6-8-15-12(18)11(10(3)17)13(19)16(14(15)20)9-7-5-2/h11H,4-9H2,1-3H3.
What are the key properties of 5-acetyl-1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-acetyl-1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 298.41 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1,3-dibutyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 23468216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).