1-(5-amino-3-phenyl-3H-1,2,4-thiadiazol-2-yl)ethanone

C10H11N3OS — CID 652468

IUPAC1-(5-amino-3-phenyl-3H-1,2,4-thiadiazol-2-yl)ethanone
SMILESCC(=O)N1SC(N)=NC1c1ccccc1
InChIInChI=1S/C10H11N3OS/c1-7(14)13-9(12-10(11)15-13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H2,11,12)
InChIKeyLQUMPKBXOTXOAY-UHFFFAOYSA-N
MW221.29 g/mol
LogP1.51
Rot. Bonds1

About 1-(5-amino-3-phenyl-3H-1,2,4-thiadiazol-2-yl)ethanone

1-(5-amino-3-phenyl-3H-1,2,4-thiadiazol-2-yl)ethanone (PubChem CID 652468) has the molecular formula C10H11N3OS and a molecular weight of 221.29 g/mol. Its IUPAC name is 1-(5-amino-3-phenyl-3H-1,2,4-thiadiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-amino-3-phenyl-3H-1,2,4-thiadiazol-2-yl)ethanone
PubChem CID652468
Molecular FormulaC10H11N3OS
Molecular Weight221.29 g/mol
Exact Mass221.06
IUPAC Name1-(5-amino-3-phenyl-3H-1,2,4-thiadiazol-2-yl)ethanone
SMILESCC(=O)N1SC(N)=NC1c1ccccc1
InChIInChI=1S/C10H11N3OS/c1-7(14)13-9(12-10(11)15-13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H2,11,12)
InChIKeyLQUMPKBXOTXOAY-UHFFFAOYSA-N
XLogP1.51
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-3-phenyl-3H-1,2,4-thiadiazol-2-yl)ethanone?
The IUPAC name of 1-(5-amino-3-phenyl-3H-1,2,4-thiadiazol-2-yl)ethanone (CID 652468) is 1-(5-amino-3-phenyl-3H-1,2,4-thiadiazol-2-yl)ethanone.
What is the SMILES notation for 1-(5-amino-3-phenyl-3H-1,2,4-thiadiazol-2-yl)ethanone?
The canonical SMILES for 1-(5-amino-3-phenyl-3H-1,2,4-thiadiazol-2-yl)ethanone is CC(=O)N1SC(N)=NC1c1ccccc1.
What is the InChIKey of 1-(5-amino-3-phenyl-3H-1,2,4-thiadiazol-2-yl)ethanone?
The InChIKey is LQUMPKBXOTXOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-7(14)13-9(12-10(11)15-13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H2,11,12).
What are the key properties of 1-(5-amino-3-phenyl-3H-1,2,4-thiadiazol-2-yl)ethanone?
1-(5-amino-3-phenyl-3H-1,2,4-thiadiazol-2-yl)ethanone has a molecular weight of 221.29 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-3-phenyl-3H-1,2,4-thiadiazol-2-yl)ethanone is sourced from PubChem (CID 652468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).