5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H14N2O3S — CID 883209

IUPAC5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)Oc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C14H14N2O3S/c1-8(2)19-10-5-3-9(4-6-10)7-11-12(17)15-14(20)16-13(11)18/h3-8H,1-2H3,(H2,15,16,17,18,20)
InChIKeyFVKXQTOJNZIRSF-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.39
Rot. Bonds3

About 5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 883209) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID883209
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)Oc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C14H14N2O3S/c1-8(2)19-10-5-3-9(4-6-10)7-11-12(17)15-14(20)16-13(11)18/h3-8H,1-2H3,(H2,15,16,17,18,20)
InChIKeyFVKXQTOJNZIRSF-UHFFFAOYSA-N
XLogP1.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.39
H-Bond Donors ≤ 52
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 5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 883209) is 5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(C)Oc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1.
What is the InChIKey of 5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FVKXQTOJNZIRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-8(2)19-10-5-3-9(4-6-10)7-11-12(17)15-14(20)16-13(11)18/h3-8H,1-2H3,(H2,15,16,17,18,20).
What are the key properties of 5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 290.34 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 883209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).