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

C7H8BrN3O2S — CID 7113711

IUPAC5-(2-bromoethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1/C=N/CCBr
InChIInChI=1S/C7H8BrN3O2S/c8-1-2-9-3-4-5(12)10-7(14)11-6(4)13/h3-4H,1-2H2,(H2,10,11,12,13,14)/b9-3+
InChIKeyQBPIOKSVZWIYFR-YCRREMRBSA-N
MW278.13 g/mol
LogP-0.40
Rot. Bonds3

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

5-(2-bromoethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7113711) has the molecular formula C7H8BrN3O2S and a molecular weight of 278.13 g/mol. Its IUPAC name is 5-(2-bromoethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(2-bromoethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7113711
Molecular FormulaC7H8BrN3O2S
Molecular Weight278.13 g/mol
Exact Mass276.95
IUPAC Name5-(2-bromoethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1/C=N/CCBr
InChIInChI=1S/C7H8BrN3O2S/c8-1-2-9-3-4-5(12)10-7(14)11-6(4)13/h3-4H,1-2H2,(H2,10,11,12,13,14)/b9-3+
InChIKeyQBPIOKSVZWIYFR-YCRREMRBSA-N
XLogP-0.40
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6944525
5-[[(2S)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6944526
5-(2-Bromoethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6999381
5-(Butyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7029535
5-(Propyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7113713
1-Methyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7695252
5-[(E)-hydrazinylidenemethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 133633747

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(2-bromoethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7113711) is 5-(2-bromoethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(2-bromoethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(2-bromoethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1/C=N/CCBr.
What is the InChIKey of 5-(2-bromoethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QBPIOKSVZWIYFR-YCRREMRBSA-N. The full InChI is InChI=1S/C7H8BrN3O2S/c8-1-2-9-3-4-5(12)10-7(14)11-6(4)13/h3-4H,1-2H2,(H2,10,11,12,13,14)/b9-3+.
What are the key properties of 5-(2-bromoethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(2-bromoethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 278.13 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7113711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).