(5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

C16H11FN2O3S — CID 5418979

IUPAC(5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C16H11FN2O3S/c17-11-5-3-10(4-6-11)9-19-15(21)13(14(20)18-16(19)22)8-12-2-1-7-23-12/h1-8H,9H2,(H,18,20,22)/b13-8+
InChIKeyGYIGZACWAPWURC-MDWZMJQESA-N
MW330.34 g/mol
LogP2.55
Rot. Bonds3

About (5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione

(5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 5418979) has the molecular formula C16H11FN2O3S and a molecular weight of 330.34 g/mol. Its IUPAC name is (5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID5418979
Molecular FormulaC16H11FN2O3S
Molecular Weight330.34 g/mol
Exact Mass330.05
IUPAC Name(5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C16H11FN2O3S/c17-11-5-3-10(4-6-11)9-19-15(21)13(14(20)18-16(19)22)8-12-2-1-7-23-12/h1-8H,9H2,(H,18,20,22)/b13-8+
InChIKeyGYIGZACWAPWURC-MDWZMJQESA-N
XLogP2.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.55
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-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 5418979) is (5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/c1cccs1.
What is the InChIKey of (5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is GYIGZACWAPWURC-MDWZMJQESA-N. The full InChI is InChI=1S/C16H11FN2O3S/c17-11-5-3-10(4-6-11)9-19-15(21)13(14(20)18-16(19)22)8-12-2-1-7-23-12/h1-8H,9H2,(H,18,20,22)/b13-8+.
What are the key properties of (5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione?
(5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 330.34 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[(4-fluorophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5418979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).