4-[(5-aminothiadiazol-4-yl)methyl]morpholine-3,5-dione

C7H8N4O3S — CID 62194879

IUPAC4-[(5-aminothiadiazol-4-yl)methyl]morpholine-3,5-dione
SMILESNc1snnc1CN1C(=O)COCC1=O
InChIInChI=1S/C7H8N4O3S/c8-7-4(9-10-15-7)1-11-5(12)2-14-3-6(11)13/h1-3,8H2
InChIKeyQVNBNXPCLZAODW-UHFFFAOYSA-N
MW228.23 g/mol
LogP-0.99
Rot. Bonds2

About 4-[(5-aminothiadiazol-4-yl)methyl]morpholine-3,5-dione

4-[(5-aminothiadiazol-4-yl)methyl]morpholine-3,5-dione (PubChem CID 62194879) has the molecular formula C7H8N4O3S and a molecular weight of 228.23 g/mol. Its IUPAC name is 4-[(5-aminothiadiazol-4-yl)methyl]morpholine-3,5-dione.

Molecular Properties

Compound Name4-[(5-aminothiadiazol-4-yl)methyl]morpholine-3,5-dione
PubChem CID62194879
Molecular FormulaC7H8N4O3S
Molecular Weight228.23 g/mol
Exact Mass228.03
IUPAC Name4-[(5-aminothiadiazol-4-yl)methyl]morpholine-3,5-dione
SMILESNc1snnc1CN1C(=O)COCC1=O
InChIInChI=1S/C7H8N4O3S/c8-7-4(9-10-15-7)1-11-5(12)2-14-3-6(11)13/h1-3,8H2
InChIKeyQVNBNXPCLZAODW-UHFFFAOYSA-N
XLogP-0.99
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-aminothiadiazol-4-yl)methyl]morpholine-3,5-dione?
The IUPAC name of 4-[(5-aminothiadiazol-4-yl)methyl]morpholine-3,5-dione (CID 62194879) is 4-[(5-aminothiadiazol-4-yl)methyl]morpholine-3,5-dione.
What is the SMILES notation for 4-[(5-aminothiadiazol-4-yl)methyl]morpholine-3,5-dione?
The canonical SMILES for 4-[(5-aminothiadiazol-4-yl)methyl]morpholine-3,5-dione is Nc1snnc1CN1C(=O)COCC1=O.
What is the InChIKey of 4-[(5-aminothiadiazol-4-yl)methyl]morpholine-3,5-dione?
The InChIKey is QVNBNXPCLZAODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O3S/c8-7-4(9-10-15-7)1-11-5(12)2-14-3-6(11)13/h1-3,8H2.
What are the key properties of 4-[(5-aminothiadiazol-4-yl)methyl]morpholine-3,5-dione?
4-[(5-aminothiadiazol-4-yl)methyl]morpholine-3,5-dione has a molecular weight of 228.23 g/mol, XLogP of -0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-aminothiadiazol-4-yl)methyl]morpholine-3,5-dione is sourced from PubChem (CID 62194879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).