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

C10H13N3O2S — CID 947751

IUPAC5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=CN1CCCCC1
InChIInChI=1S/C10H13N3O2S/c14-8-7(9(15)12-10(16)11-8)6-13-4-2-1-3-5-13/h6H,1-5H2,(H2,11,12,14,15,16)
InChIKeyIJZGEYWBEXZOCV-UHFFFAOYSA-N
MW239.30 g/mol
LogP-0.11
Rot. Bonds1

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

5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 947751) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID947751
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=CN1CCCCC1
InChIInChI=1S/C10H13N3O2S/c14-8-7(9(15)12-10(16)11-8)6-13-4-2-1-3-5-13/h6H,1-5H2,(H2,11,12,14,15,16)
InChIKeyIJZGEYWBEXZOCV-UHFFFAOYSA-N
XLogP-0.11
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 5-0.11
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-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 947751) is 5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=CN1CCCCC1.
What is the InChIKey of 5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is IJZGEYWBEXZOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c14-8-7(9(15)12-10(16)11-8)6-13-4-2-1-3-5-13/h6H,1-5H2,(H2,11,12,14,15,16).
What are the key properties of 5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 239.30 g/mol, XLogP of -0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 947751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).