1-(1-thiophen-2-ylbutyl)-1,3-diazinane-2,4,6-trione

C12H14N2O3S — CID 112597914

IUPAC1-(1-thiophen-2-ylbutyl)-1,3-diazinane-2,4,6-trione
SMILESCCCC(c1cccs1)N1C(=O)CC(=O)NC1=O
InChIInChI=1S/C12H14N2O3S/c1-2-4-8(9-5-3-6-18-9)14-11(16)7-10(15)13-12(14)17/h3,5-6,8H,2,4,7H2,1H3,(H,13,15,17)
InChIKeyLAPLKGFKZGXTTH-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.06
Rot. Bonds4

About 1-(1-thiophen-2-ylbutyl)-1,3-diazinane-2,4,6-trione

1-(1-thiophen-2-ylbutyl)-1,3-diazinane-2,4,6-trione (PubChem CID 112597914) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-(1-thiophen-2-ylbutyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1-thiophen-2-ylbutyl)-1,3-diazinane-2,4,6-trione
PubChem CID112597914
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name1-(1-thiophen-2-ylbutyl)-1,3-diazinane-2,4,6-trione
SMILESCCCC(c1cccs1)N1C(=O)CC(=O)NC1=O
InChIInChI=1S/C12H14N2O3S/c1-2-4-8(9-5-3-6-18-9)14-11(16)7-10(15)13-12(14)17/h3,5-6,8H,2,4,7H2,1H3,(H,13,15,17)
InChIKeyLAPLKGFKZGXTTH-UHFFFAOYSA-N
XLogP2.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.06
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 1-(1-thiophen-2-ylbutyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(1-thiophen-2-ylbutyl)-1,3-diazinane-2,4,6-trione (CID 112597914) is 1-(1-thiophen-2-ylbutyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(1-thiophen-2-ylbutyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(1-thiophen-2-ylbutyl)-1,3-diazinane-2,4,6-trione is CCCC(c1cccs1)N1C(=O)CC(=O)NC1=O.
What is the InChIKey of 1-(1-thiophen-2-ylbutyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is LAPLKGFKZGXTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-2-4-8(9-5-3-6-18-9)14-11(16)7-10(15)13-12(14)17/h3,5-6,8H,2,4,7H2,1H3,(H,13,15,17).
What are the key properties of 1-(1-thiophen-2-ylbutyl)-1,3-diazinane-2,4,6-trione?
1-(1-thiophen-2-ylbutyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 266.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-thiophen-2-ylbutyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112597914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).