5,5-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione

C15H20N2O3S — CID 106006297

IUPAC5,5-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCc1ccc(CN2C(=O)NC(=O)C(CC)(CC)C2=O)s1
InChIInChI=1S/C15H20N2O3S/c1-4-10-7-8-11(21-10)9-17-13(19)15(5-2,6-3)12(18)16-14(17)20/h7-8H,4-6,9H2,1-3H3,(H,16,18,20)
InChIKeyKBBFLVNIXLKUHJ-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.70
Rot. Bonds5

About 5,5-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione

5,5-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 106006297) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 5,5-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5,5-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID106006297
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name5,5-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCc1ccc(CN2C(=O)NC(=O)C(CC)(CC)C2=O)s1
InChIInChI=1S/C15H20N2O3S/c1-4-10-7-8-11(21-10)9-17-13(19)15(5-2,6-3)12(18)16-14(17)20/h7-8H,4-6,9H2,1-3H3,(H,16,18,20)
InChIKeyKBBFLVNIXLKUHJ-UHFFFAOYSA-N
XLogP2.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5,5-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione (CID 106006297) is 5,5-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5,5-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5,5-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione is CCc1ccc(CN2C(=O)NC(=O)C(CC)(CC)C2=O)s1.
What is the InChIKey of 5,5-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is KBBFLVNIXLKUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-4-10-7-8-11(21-10)9-17-13(19)15(5-2,6-3)12(18)16-14(17)20/h7-8H,4-6,9H2,1-3H3,(H,16,18,20).
What are the key properties of 5,5-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione?
5,5-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 308.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-1-[(5-ethylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 106006297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).