3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione

C9H12N4O2S2 — CID 43638453

IUPAC3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)N1C(=O)CC(Sc2nnc(N)s2)C1=O
InChIInChI=1S/C9H12N4O2S2/c1-4(2)13-6(14)3-5(7(13)15)16-9-12-11-8(10)17-9/h4-5H,3H2,1-2H3,(H2,10,11)
InChIKeyOXIQAGXAGCAFID-UHFFFAOYSA-N
MW272.36 g/mol
LogP0.75
Rot. Bonds3

About 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione

3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione (PubChem CID 43638453) has the molecular formula C9H12N4O2S2 and a molecular weight of 272.36 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione
PubChem CID43638453
Molecular FormulaC9H12N4O2S2
Molecular Weight272.36 g/mol
Exact Mass272.04
IUPAC Name3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)N1C(=O)CC(Sc2nnc(N)s2)C1=O
InChIInChI=1S/C9H12N4O2S2/c1-4(2)13-6(14)3-5(7(13)15)16-9-12-11-8(10)17-9/h4-5H,3H2,1-2H3,(H2,10,11)
InChIKeyOXIQAGXAGCAFID-UHFFFAOYSA-N
XLogP0.75
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 50.75
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 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione (CID 43638453) is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione is CC(C)N1C(=O)CC(Sc2nnc(N)s2)C1=O.
What is the InChIKey of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione?
The InChIKey is OXIQAGXAGCAFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S2/c1-4(2)13-6(14)3-5(7(13)15)16-9-12-11-8(10)17-9/h4-5H,3H2,1-2H3,(H2,10,11).
What are the key properties of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione?
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione has a molecular weight of 272.36 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 43638453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).