5-(1-piperidin-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

C11H15N3O2S — CID 21234981

IUPAC5-(1-piperidin-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(=C1C(=O)NC(=S)NC1=O)N1CCCCC1
InChIInChI=1S/C11H15N3O2S/c1-7(14-5-3-2-4-6-14)8-9(15)12-11(17)13-10(8)16/h2-6H2,1H3,(H2,12,13,15,16,17)
InChIKeyNNHWLRNBUBKDMQ-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.28
Rot. Bonds1

About 5-(1-piperidin-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(1-piperidin-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 21234981) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 5-(1-piperidin-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(1-piperidin-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID21234981
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name5-(1-piperidin-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(=C1C(=O)NC(=S)NC1=O)N1CCCCC1
InChIInChI=1S/C11H15N3O2S/c1-7(14-5-3-2-4-6-14)8-9(15)12-11(17)13-10(8)16/h2-6H2,1H3,(H2,12,13,15,16,17)
InChIKeyNNHWLRNBUBKDMQ-UHFFFAOYSA-N
XLogP0.28
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(1-piperidin-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(1-piperidin-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 21234981) is 5-(1-piperidin-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(1-piperidin-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(1-piperidin-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(=C1C(=O)NC(=S)NC1=O)N1CCCCC1.
What is the InChIKey of 5-(1-piperidin-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NNHWLRNBUBKDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-7(14-5-3-2-4-6-14)8-9(15)12-11(17)13-10(8)16/h2-6H2,1H3,(H2,12,13,15,16,17).
What are the key properties of 5-(1-piperidin-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(1-piperidin-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 253.33 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-piperidin-1-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 21234981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).