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

C14H18N2O3S — CID 115948876

IUPAC1-[(3-ethylthiophen-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(Cc2sccc2CC)C1=O
InChIInChI=1S/C14H18N2O3S/c1-3-5-10-12(17)15-14(19)16(13(10)18)8-11-9(4-2)6-7-20-11/h6-7,10H,3-5,8H2,1-2H3,(H,15,17,19)
InChIKeyLDCOBOZHQXUUJH-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.31
Rot. Bonds5

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

1-[(3-ethylthiophen-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione (PubChem CID 115948876) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-[(3-ethylthiophen-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(3-ethylthiophen-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione
PubChem CID115948876
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name1-[(3-ethylthiophen-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(Cc2sccc2CC)C1=O
InChIInChI=1S/C14H18N2O3S/c1-3-5-10-12(17)15-14(19)16(13(10)18)8-11-9(4-2)6-7-20-11/h6-7,10H,3-5,8H2,1-2H3,(H,15,17,19)
InChIKeyLDCOBOZHQXUUJH-UHFFFAOYSA-N
XLogP2.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.31
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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Related Compounds

1-[(3-methylphenyl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946982
5-cyclopentyl-1-[(3-methylthiophen-2-yl)methyl]-1,3-diazinane-2,4,6-trione
CID 115948871
1-(3-phenylpropyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946971
1-(2-ethyl-6-methylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946102
5-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)pentanamide
CID 106236626
1-[(5-oxopyrrolidin-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione
CID 112601053
2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)ethylurea
CID 112601615
1-(4-bromophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 112598679
N-cyclopropyl-4-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanamide
CID 115948700
2-[2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)ethoxy]acetamide
CID 106236681
1-(3,4-dimethylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115945885
1-[(3-bromothiophen-2-yl)methyl]-3-cyclopropyl-6-propylpiperazine-2,5-dione
CID 64885436

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethylthiophen-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[(3-ethylthiophen-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione (CID 115948876) is 1-[(3-ethylthiophen-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[(3-ethylthiophen-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[(3-ethylthiophen-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione is CCCC1C(=O)NC(=O)N(Cc2sccc2CC)C1=O.
What is the InChIKey of 1-[(3-ethylthiophen-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione?
The InChIKey is LDCOBOZHQXUUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-3-5-10-12(17)15-14(19)16(13(10)18)8-11-9(4-2)6-7-20-11/h6-7,10H,3-5,8H2,1-2H3,(H,15,17,19).
What are the key properties of 1-[(3-ethylthiophen-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione?
1-[(3-ethylthiophen-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione has a molecular weight of 294.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethylthiophen-2-yl)methyl]-5-propyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 115948876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).