2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide

C21H18BrN3S — CID 45125815

IUPAC2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
SMILES[Br-].c1ccc(C[n+]2sc(Nc3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C21H17N3S.BrH/c1-4-10-17(11-5-1)16-24-20(18-12-6-2-7-13-18)23-21(25-24)22-19-14-8-3-9-15-19;/h1-15H,16H2;1H
InChIKeyJWRZXWGNTRLHKL-UHFFFAOYSA-N
MW424.37 g/mol
LogP1.89
Rot. Bonds5

About 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide

2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide (PubChem CID 45125815) has the molecular formula C21H18BrN3S and a molecular weight of 424.37 g/mol. Its IUPAC name is 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide.

Molecular Properties

Compound Name2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
PubChem CID45125815
Molecular FormulaC21H18BrN3S
Molecular Weight424.37 g/mol
Exact Mass423.04
IUPAC Name2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
SMILES[Br-].c1ccc(C[n+]2sc(Nc3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C21H17N3S.BrH/c1-4-10-17(11-5-1)16-24-20(18-12-6-2-7-13-18)23-21(25-24)22-19-14-8-3-9-15-19;/h1-15H,16H2;1H
InChIKeyJWRZXWGNTRLHKL-UHFFFAOYSA-N
XLogP1.89
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide 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-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide?
The IUPAC name of 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide (CID 45125815) is 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide.
What is the SMILES notation for 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide?
The canonical SMILES for 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide is [Br-].c1ccc(C[n+]2sc(Nc3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide?
The InChIKey is JWRZXWGNTRLHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3S.BrH/c1-4-10-17(11-5-1)16-24-20(18-12-6-2-7-13-18)23-21(25-24)22-19-14-8-3-9-15-19;/h1-15H,16H2;1H.
What are the key properties of 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide?
2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide has a molecular weight of 424.37 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide is sourced from PubChem (CID 45125815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).