1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

C13H14N2O3S — CID 886551

IUPAC1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCC(C)(C)N1C(=O)NC(=O)C(=Cc2cccs2)C1=O
InChIInChI=1S/C13H14N2O3S/c1-13(2,3)15-11(17)9(10(16)14-12(15)18)7-8-5-4-6-19-8/h4-7H,1-3H3,(H,14,16,18)
InChIKeySIRGLBUMCOEGNW-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.01
Rot. Bonds1

About 1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 886551) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID886551
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESCC(C)(C)N1C(=O)NC(=O)C(=Cc2cccs2)C1=O
InChIInChI=1S/C13H14N2O3S/c1-13(2,3)15-11(17)9(10(16)14-12(15)18)7-8-5-4-6-19-8/h4-7H,1-3H3,(H,14,16,18)
InChIKeySIRGLBUMCOEGNW-UHFFFAOYSA-N
XLogP2.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 886551) is 1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is CC(C)(C)N1C(=O)NC(=O)C(=Cc2cccs2)C1=O.
What is the InChIKey of 1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is SIRGLBUMCOEGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-13(2,3)15-11(17)9(10(16)14-12(15)18)7-8-5-4-6-19-8/h4-7H,1-3H3,(H,14,16,18).
What are the key properties of 1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 278.33 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 886551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).