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

C11H19N5O2S+2 — CID 7367077

IUPAC5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1/C=N/CC[NH+]1CC[NH2+]CC1
InChIInChI=1S/C11H17N5O2S/c17-9-8(10(18)15-11(19)14-9)7-13-3-6-16-4-1-12-2-5-16/h7-8,12H,1-6H2,(H2,14,15,17,18,19)/p+2/b13-7+
InChIKeyRIPDKEPCRVZONC-NTUHNPAUSA-P
MW285.37 g/mol
LogP-4.33
Rot. Bonds4

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

5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7367077) has the molecular formula C11H19N5O2S+2 and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7367077
Molecular FormulaC11H19N5O2S+2
Molecular Weight285.37 g/mol
Exact Mass285.12
IUPAC Name5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1/C=N/CC[NH+]1CC[NH2+]CC1
InChIInChI=1S/C11H17N5O2S/c17-9-8(10(18)15-11(19)14-9)7-13-3-6-16-4-1-12-2-5-16/h7-8,12H,1-6H2,(H2,14,15,17,18,19)/p+2/b13-7+
InChIKeyRIPDKEPCRVZONC-NTUHNPAUSA-P
XLogP-4.33
TPSA91.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-4.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7367077) is 5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1/C=N/CC[NH+]1CC[NH2+]CC1.
What is the InChIKey of 5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RIPDKEPCRVZONC-NTUHNPAUSA-P. The full InChI is InChI=1S/C11H17N5O2S/c17-9-8(10(18)15-11(19)14-9)7-13-3-6-16-4-1-12-2-5-16/h7-8,12H,1-6H2,(H2,14,15,17,18,19)/p+2/b13-7+.
What are the key properties of 5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 285.37 g/mol, XLogP of -4.33, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7367077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).