(5Z)-1-(4-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

C16H11ClN4O3S — CID 1343985

IUPAC(5Z)-1-(4-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCSc1ncc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cn1
InChIInChI=1S/C16H11ClN4O3S/c1-25-15-18-7-9(8-19-15)6-12-13(22)20-16(24)21(14(12)23)11-4-2-10(17)3-5-11/h2-8H,1H3,(H,20,22,24)/b12-6-
InChIKeyIITOKPQREYYCBM-SDQBBNPISA-N
MW374.81 g/mol
LogP2.52
Rot. Bonds3

About (5Z)-1-(4-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1343985) has the molecular formula C16H11ClN4O3S and a molecular weight of 374.81 g/mol. Its IUPAC name is (5Z)-1-(4-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(4-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1343985
Molecular FormulaC16H11ClN4O3S
Molecular Weight374.81 g/mol
Exact Mass374.02
IUPAC Name(5Z)-1-(4-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCSc1ncc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cn1
InChIInChI=1S/C16H11ClN4O3S/c1-25-15-18-7-9(8-19-15)6-12-13(22)20-16(24)21(14(12)23)11-4-2-10(17)3-5-11/h2-8H,1H3,(H,20,22,24)/b12-6-
InChIKeyIITOKPQREYYCBM-SDQBBNPISA-N
XLogP2.52
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (5Z)-1-(4-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(4-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1343985) is (5Z)-1-(4-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(4-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(4-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is CSc1ncc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cn1.
What is the InChIKey of (5Z)-1-(4-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is IITOKPQREYYCBM-SDQBBNPISA-N. The full InChI is InChI=1S/C16H11ClN4O3S/c1-25-15-18-7-9(8-19-15)6-12-13(22)20-16(24)21(14(12)23)11-4-2-10(17)3-5-11/h2-8H,1H3,(H,20,22,24)/b12-6-.
What are the key properties of (5Z)-1-(4-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(4-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 374.81 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1343985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).