(5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

C16H12N2O3S — CID 2272356

IUPAC(5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C16H12N2O3S/c19-14-13(9-12-7-4-8-22-12)15(20)18(16(21)17-14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,19,21)/b13-9+
InChIKeyGMQCWYRPYNAMJQ-UKTHLTGXSA-N
MW312.35 g/mol
LogP2.41
Rot. Bonds3

About (5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

(5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 2272356) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is (5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID2272356
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name(5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C16H12N2O3S/c19-14-13(9-12-7-4-8-22-12)15(20)18(16(21)17-14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,19,21)/b13-9+
InChIKeyGMQCWYRPYNAMJQ-UKTHLTGXSA-N
XLogP2.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.41
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 (5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 2272356) is (5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1cccs1.
What is the InChIKey of (5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is GMQCWYRPYNAMJQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H12N2O3S/c19-14-13(9-12-7-4-8-22-12)15(20)18(16(21)17-14)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,19,21)/b13-9+.
What are the key properties of (5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
(5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 312.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-benzyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2272356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).