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

C12H18N4O2S — CID 7368213

IUPAC5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1/C=N/CCN1CCCCC1
InChIInChI=1S/C12H18N4O2S/c17-10-9(11(18)15-12(19)14-10)8-13-4-7-16-5-2-1-3-6-16/h8-9H,1-7H2,(H2,14,15,17,18,19)/b13-8+
InChIKeyHBSSTUGCVOAVFR-MDWZMJQESA-N
MW282.37 g/mol
LogP-0.31
Rot. Bonds4

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

5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7368213) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7368213
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1/C=N/CCN1CCCCC1
InChIInChI=1S/C12H18N4O2S/c17-10-9(11(18)15-12(19)14-10)8-13-4-7-16-5-2-1-3-6-16/h8-9H,1-7H2,(H2,14,15,17,18,19)/b13-8+
InChIKeyHBSSTUGCVOAVFR-MDWZMJQESA-N
XLogP-0.31
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367811
5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7530411
(5S)-1-benzyl-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367863
(5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368143
(5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367616
(5R)-1-methyl-3-phenyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7367923
5-(cycloheptyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7596433
(5R)-1-(4-ethylphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6997927
(5R)-1-[(4-fluorophenyl)methyl]-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7509804
(5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368076
(5R)-1-cyclopropyl-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461831
5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6944525

Frequently Asked Questions

What is the IUPAC name of 5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7368213) is 5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1/C=N/CCN1CCCCC1.
What is the InChIKey of 5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HBSSTUGCVOAVFR-MDWZMJQESA-N. The full InChI is InChI=1S/C12H18N4O2S/c17-10-9(11(18)15-12(19)14-10)8-13-4-7-16-5-2-1-3-6-16/h8-9H,1-7H2,(H2,14,15,17,18,19)/b13-8+.
What are the key properties of 5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 282.37 g/mol, XLogP of -0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7368213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).