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

C21H18N3S+ — CID 501509

IUPACN-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESc1ccc(CNc2nc(-c3ccccc3)[n+](-c3ccccc3)s2)cc1
InChIInChI=1S/C21H17N3S/c1-4-10-17(11-5-1)16-22-21-23-20(18-12-6-2-7-13-18)24(25-21)19-14-8-3-9-15-19/h1-15H,16H2/p+1
InChIKeyJQPAQHRUZOUMMG-UHFFFAOYSA-O
MW344.46 g/mol
LogP4.70
Rot. Bonds5

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

N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine (PubChem CID 501509) has the molecular formula C21H18N3S+ and a molecular weight of 344.46 g/mol. Its IUPAC name is N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine.

Molecular Properties

Compound NameN-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
PubChem CID501509
Molecular FormulaC21H18N3S+
Molecular Weight344.46 g/mol
Exact Mass344.12
IUPAC NameN-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESc1ccc(CNc2nc(-c3ccccc3)[n+](-c3ccccc3)s2)cc1
InChIInChI=1S/C21H17N3S/c1-4-10-17(11-5-1)16-22-21-23-20(18-12-6-2-7-13-18)24(25-21)19-14-8-3-9-15-19/h1-15H,16H2/p+1
InChIKeyJQPAQHRUZOUMMG-UHFFFAOYSA-O
XLogP4.70
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Jnj-1661010
CID 2809273
N-(2-fluorophenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 15979116
N,3-diphenyl-1,2,4-thiadiazol-5-amine
CID 8122161
3-(4-Methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
CID 12005893
5-(Methylamino)-2-(4-methylphenyl)-3-phenyl-1,2lambda5,4-thiadiazol-2-ylium bromide
CID 12006282
N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
CID 509132
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-m-tolylpiperazine-1-carboxamide
CID 15978868
N-phenyl-4-(3-p-tolyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 15978997
4-(3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl)-N-phenylpiperazine-1-carboxamide
CID 15979251
N-phenyl-4-(3-m-tolyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 15979375
N-(3-fluorophenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 15980694
N-(4-fluorophenyl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 15980695

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The IUPAC name of N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine (CID 501509) is N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine.
What is the SMILES notation for N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The canonical SMILES for N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine is c1ccc(CNc2nc(-c3ccccc3)[n+](-c3ccccc3)s2)cc1.
What is the InChIKey of N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The InChIKey is JQPAQHRUZOUMMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17N3S/c1-4-10-17(11-5-1)16-22-21-23-20(18-12-6-2-7-13-18)24(25-21)19-14-8-3-9-15-19/h1-15H,16H2/p+1.
What are the key properties of N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine has a molecular weight of 344.46 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine is sourced from PubChem (CID 501509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).