1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H11N3O2S — CID 12036393

IUPAC1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)N(c2cccnc2)C(=S)N1c1ccccc1
InChIInChI=1S/C15H11N3O2S/c19-13-9-14(20)18(12-7-4-8-16-10-12)15(21)17(13)11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyHLCYKGKLSMJXLZ-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.14
Rot. Bonds2

About 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione

1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 12036393) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID12036393
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1CC(=O)N(c2cccnc2)C(=S)N1c1ccccc1
InChIInChI=1S/C15H11N3O2S/c19-13-9-14(20)18(12-7-4-8-16-10-12)15(21)17(13)11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyHLCYKGKLSMJXLZ-UHFFFAOYSA-N
XLogP2.14
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 12036393) is 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1CC(=O)N(c2cccnc2)C(=S)N1c1ccccc1.
What is the InChIKey of 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HLCYKGKLSMJXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c19-13-9-14(20)18(12-7-4-8-16-10-12)15(21)17(13)11-5-2-1-3-6-11/h1-8,10H,9H2.
What are the key properties of 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 297.34 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-pyridin-3-yl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 12036393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).