(5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H14N2O3S — CID 900247

IUPAC(5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1C
InChIInChI=1S/C14H14N2O3S/c1-8-6-9(4-5-11(8)19-3)7-10-12(17)15-14(20)16(2)13(10)18/h4-7H,1-3H3,(H,15,17,20)/b10-7+
InChIKeyCJSJRXHMLSWSKZ-JXMROGBWSA-N
MW290.34 g/mol
LogP1.26
Rot. Bonds2

About (5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 900247) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is (5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID900247
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name(5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1C
InChIInChI=1S/C14H14N2O3S/c1-8-6-9(4-5-11(8)19-3)7-10-12(17)15-14(20)16(2)13(10)18/h4-7H,1-3H3,(H,15,17,20)/b10-7+
InChIKeyCJSJRXHMLSWSKZ-JXMROGBWSA-N
XLogP1.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.26
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 900247) is (5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1C.
What is the InChIKey of (5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CJSJRXHMLSWSKZ-JXMROGBWSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-8-6-9(4-5-11(8)19-3)7-10-12(17)15-14(20)16(2)13(10)18/h4-7H,1-3H3,(H,15,17,20)/b10-7+.
What are the key properties of (5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 290.34 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 900247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).