3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide

C15H14BrN3S — CID 12005893

IUPAC3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
SMILESCc1ccc(-c2nc(N)s[n+]2-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C15H13N3S.BrH/c1-11-7-9-12(10-8-11)14-17-15(16)19-18(14)13-5-3-2-4-6-13;/h2-10,16H,1H3;1H
InChIKeyHXRUMXXHAIUADW-UHFFFAOYSA-N
MW348.27 g/mol
LogP-0.02
Rot. Bonds2

About 3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide

3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide (PubChem CID 12005893) has the molecular formula C15H14BrN3S and a molecular weight of 348.27 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
PubChem CID12005893
Molecular FormulaC15H14BrN3S
Molecular Weight348.27 g/mol
Exact Mass347.01
IUPAC Name3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
SMILESCc1ccc(-c2nc(N)s[n+]2-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C15H13N3S.BrH/c1-11-7-9-12(10-8-11)14-17-15(16)19-18(14)13-5-3-2-4-6-13;/h2-10,16H,1H3;1H
InChIKeyHXRUMXXHAIUADW-UHFFFAOYSA-N
XLogP-0.02
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 5-0.02
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

N,3-diphenyl-1,2,4-thiadiazol-5-amine
CID 8122161
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
1-Phenyl-3-(3-phenyl-[1,2,4]thiadiazol-5-yl)-urea
CID 10803880
5-(Methylamino)-2,3-diphenyl-1,2,4-thiadiazol-2-ium chloride
CID 14117443
N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
CID 501509
N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine;hydrobromide
CID 2129707
2,3-Diphenyl-5-(phenylamino)-1,2lambda5,4-thiadiazol-2-ylium bromide
CID 2873270
2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride
CID 15211139
N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
CID 16238730
5-(Diphenylamino)-2,3-diphenyl-1,2,4-thiadiazol-2-ium perchlorate
CID 18552829
2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
CID 45125815

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide?
The IUPAC name of 3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide (CID 12005893) is 3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide.
What is the SMILES notation for 3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide?
The canonical SMILES for 3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide is Cc1ccc(-c2nc(N)s[n+]2-c2ccccc2)cc1.[Br-].
What is the InChIKey of 3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide?
The InChIKey is HXRUMXXHAIUADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S.BrH/c1-11-7-9-12(10-8-11)14-17-15(16)19-18(14)13-5-3-2-4-6-13;/h2-10,16H,1H3;1H.
What are the key properties of 3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide?
3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide has a molecular weight of 348.27 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide is sourced from PubChem (CID 12005893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).