3-amino-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one

C7H11N3OS — CID 130855853

IUPAC3-amino-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one
SMILESCC(C)(N)C(=O)Cc1cnsn1
InChIInChI=1S/C7H11N3OS/c1-7(2,8)6(11)3-5-4-9-12-10-5/h4H,3,8H2,1-2H3
InChIKeyIDBDLPRUOXYSKJ-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.39
Rot. Bonds3

About 3-amino-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one

3-amino-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one (PubChem CID 130855853) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 3-amino-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one.

Molecular Properties

Compound Name3-amino-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one
PubChem CID130855853
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name3-amino-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one
SMILESCC(C)(N)C(=O)Cc1cnsn1
InChIInChI=1S/C7H11N3OS/c1-7(2,8)6(11)3-5-4-9-12-10-5/h4H,3,8H2,1-2H3
InChIKeyIDBDLPRUOXYSKJ-UHFFFAOYSA-N
XLogP0.39
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-amino-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one?
The IUPAC name of 3-amino-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one (CID 130855853) is 3-amino-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one.
What is the SMILES notation for 3-amino-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one?
The canonical SMILES for 3-amino-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one is CC(C)(N)C(=O)Cc1cnsn1.
What is the InChIKey of 3-amino-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one?
The InChIKey is IDBDLPRUOXYSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-7(2,8)6(11)3-5-4-9-12-10-5/h4H,3,8H2,1-2H3.
What are the key properties of 3-amino-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one?
3-amino-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one has a molecular weight of 185.25 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-1-(1,2,5-thiadiazol-3-yl)butan-2-one is sourced from PubChem (CID 130855853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).