5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

C10H7N3O2S — CID 794830

IUPAC5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccncc1
InChIInChI=1S/C10H7N3O2S/c14-8-7(9(15)13-10(16)12-8)5-6-1-3-11-4-2-6/h1-5H,(H2,12,13,14,15,16)
InChIKeyYISDIJATLJFHOW-UHFFFAOYSA-N
MW233.25 g/mol
LogP-0.00
Rot. Bonds1

About 5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 794830) has the molecular formula C10H7N3O2S and a molecular weight of 233.25 g/mol. Its IUPAC name is 5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID794830
Molecular FormulaC10H7N3O2S
Molecular Weight233.25 g/mol
Exact Mass233.03
IUPAC Name5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccncc1
InChIInChI=1S/C10H7N3O2S/c14-8-7(9(15)13-10(16)12-8)5-6-1-3-11-4-2-6/h1-5H,(H2,12,13,14,15,16)
InChIKeyYISDIJATLJFHOW-UHFFFAOYSA-N
XLogP-0.00
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 5-0.00
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-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 794830) is 5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccncc1.
What is the InChIKey of 5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YISDIJATLJFHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2S/c14-8-7(9(15)13-10(16)12-8)5-6-1-3-11-4-2-6/h1-5H,(H2,12,13,14,15,16).
What are the key properties of 5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 233.25 g/mol, XLogP of -0.00, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 794830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).