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

C11H15N3O2S — CID 2189231

IUPAC(5E)-1-methyl-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C/N2CCCCC2)C(=O)NC1=S
InChIInChI=1S/C11H15N3O2S/c1-13-10(16)8(9(15)12-11(13)17)7-14-5-3-2-4-6-14/h7H,2-6H2,1H3,(H,12,15,17)/b8-7+
InChIKeyKZXXDQCFVUWEGQ-BQYQJAHWSA-N
MW253.33 g/mol
LogP0.23
Rot. Bonds1

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

(5E)-1-methyl-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2189231) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is (5E)-1-methyl-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-methyl-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2189231
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name(5E)-1-methyl-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)/C(=C/N2CCCCC2)C(=O)NC1=S
InChIInChI=1S/C11H15N3O2S/c1-13-10(16)8(9(15)12-11(13)17)7-14-5-3-2-4-6-14/h7H,2-6H2,1H3,(H,12,15,17)/b8-7+
InChIKeyKZXXDQCFVUWEGQ-BQYQJAHWSA-N
XLogP0.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.23
H-Bond Donors ≤ 51
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 (5E)-1-methyl-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-methyl-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2189231) is (5E)-1-methyl-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-methyl-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-methyl-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)/C(=C/N2CCCCC2)C(=O)NC1=S.
What is the InChIKey of (5E)-1-methyl-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KZXXDQCFVUWEGQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-13-10(16)8(9(15)12-11(13)17)7-14-5-3-2-4-6-14/h7H,2-6H2,1H3,(H,12,15,17)/b8-7+.
What are the key properties of (5E)-1-methyl-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-methyl-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 253.33 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-methyl-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2189231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).