2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-phenylethanone;hydrobromide

C11H12BrN3OS — CID 3076728

IUPAC2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-phenylethanone;hydrobromide
SMILESBr.CNc1nnc(CC(=O)c2ccccc2)s1
InChIInChI=1S/C11H11N3OS.BrH/c1-12-11-14-13-10(16-11)7-9(15)8-5-3-2-4-6-8;/h2-6H,7H2,1H3,(H,12,14);1H
InChIKeyHBYPHBRYTZZGFP-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.58
Rot. Bonds4

About 2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-phenylethanone;hydrobromide

2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-phenylethanone;hydrobromide (PubChem CID 3076728) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-phenylethanone;hydrobromide.

Molecular Properties

Compound Name2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-phenylethanone;hydrobromide
PubChem CID3076728
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-phenylethanone;hydrobromide
SMILESBr.CNc1nnc(CC(=O)c2ccccc2)s1
InChIInChI=1S/C11H11N3OS.BrH/c1-12-11-14-13-10(16-11)7-9(15)8-5-3-2-4-6-8;/h2-6H,7H2,1H3,(H,12,14);1H
InChIKeyHBYPHBRYTZZGFP-UHFFFAOYSA-N
XLogP2.58
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-phenylethanone;hydrobromide 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 2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-phenylethanone;hydrobromide?
The IUPAC name of 2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-phenylethanone;hydrobromide (CID 3076728) is 2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-phenylethanone;hydrobromide.
What is the SMILES notation for 2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-phenylethanone;hydrobromide?
The canonical SMILES for 2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-phenylethanone;hydrobromide is Br.CNc1nnc(CC(=O)c2ccccc2)s1.
What is the InChIKey of 2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-phenylethanone;hydrobromide?
The InChIKey is HBYPHBRYTZZGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS.BrH/c1-12-11-14-13-10(16-11)7-9(15)8-5-3-2-4-6-8;/h2-6H,7H2,1H3,(H,12,14);1H.
What are the key properties of 2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-phenylethanone;hydrobromide?
2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-phenylethanone;hydrobromide has a molecular weight of 314.21 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methylamino)-1,3,4-thiadiazol-2-yl]-1-phenylethanone;hydrobromide is sourced from PubChem (CID 3076728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).