2-amino-6-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione

C11H8N4O2S — CID 79501919

IUPAC2-amino-6-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione
SMILESNC1=NN2C(=O)C(c3ccccc3)C(=O)N=C2S1
InChIInChI=1S/C11H8N4O2S/c12-10-14-15-9(17)7(6-4-2-1-3-5-6)8(16)13-11(15)18-10/h1-5,7H,(H2,12,14)
InChIKeyCYQCYNPADBHQSB-UHFFFAOYSA-N
MW260.28 g/mol
LogP0.47
Rot. Bonds1

About 2-amino-6-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione

2-amino-6-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione (PubChem CID 79501919) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 2-amino-6-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione.

Molecular Properties

Compound Name2-amino-6-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione
PubChem CID79501919
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name2-amino-6-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione
SMILESNC1=NN2C(=O)C(c3ccccc3)C(=O)N=C2S1
InChIInChI=1S/C11H8N4O2S/c12-10-14-15-9(17)7(6-4-2-1-3-5-6)8(16)13-11(15)18-10/h1-5,7H,(H2,12,14)
InChIKeyCYQCYNPADBHQSB-UHFFFAOYSA-N
XLogP0.47
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione?
The IUPAC name of 2-amino-6-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione (CID 79501919) is 2-amino-6-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione.
What is the SMILES notation for 2-amino-6-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione?
The canonical SMILES for 2-amino-6-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione is NC1=NN2C(=O)C(c3ccccc3)C(=O)N=C2S1.
What is the InChIKey of 2-amino-6-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione?
The InChIKey is CYQCYNPADBHQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c12-10-14-15-9(17)7(6-4-2-1-3-5-6)8(16)13-11(15)18-10/h1-5,7H,(H2,12,14).
What are the key properties of 2-amino-6-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione?
2-amino-6-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione has a molecular weight of 260.28 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7-dione is sourced from PubChem (CID 79501919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).