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

C16H26N4O2S — CID 7367895

IUPAC1,3-diethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(/C=N/CCN2CCCCC2)C(=O)N(CC)C1=S
InChIInChI=1S/C16H26N4O2S/c1-3-19-14(21)13(15(22)20(4-2)16(19)23)12-17-8-11-18-9-6-5-7-10-18/h12-13H,3-11H2,1-2H3/b17-12+
InChIKeyHQCMRYKDWLSEKE-SFQUDFHCSA-N
MW338.48 g/mol
LogP1.15
Rot. Bonds6

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

1,3-diethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7367895) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is 1,3-diethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7367895
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name1,3-diethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(/C=N/CCN2CCCCC2)C(=O)N(CC)C1=S
InChIInChI=1S/C16H26N4O2S/c1-3-19-14(21)13(15(22)20(4-2)16(19)23)12-17-8-11-18-9-6-5-7-10-18/h12-13H,3-11H2,1-2H3/b17-12+
InChIKeyHQCMRYKDWLSEKE-SFQUDFHCSA-N
XLogP1.15
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.15
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7367895) is 1,3-diethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(/C=N/CCN2CCCCC2)C(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HQCMRYKDWLSEKE-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-3-19-14(21)13(15(22)20(4-2)16(19)23)12-17-8-11-18-9-6-5-7-10-18/h12-13H,3-11H2,1-2H3/b17-12+.
What are the key properties of 1,3-diethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 338.48 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7367895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).