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

C16H16BrN3S — CID 12006282

IUPACN-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
SMILESCNc1nc(-c2ccccc2)[n+](-c2ccc(C)cc2)s1.[Br-]
InChIInChI=1S/C16H15N3S.BrH/c1-12-8-10-14(11-9-12)19-15(18-16(17-2)20-19)13-6-4-3-5-7-13;/h3-11H,1-2H3;1H
InChIKeyNUKWAQSAYYSJPC-UHFFFAOYSA-N
MW362.30 g/mol
LogP0.44
Rot. Bonds3

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

N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide (PubChem CID 12006282) has the molecular formula C16H16BrN3S and a molecular weight of 362.30 g/mol. Its IUPAC name is N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide.

Molecular Properties

Compound NameN-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
PubChem CID12006282
Molecular FormulaC16H16BrN3S
Molecular Weight362.30 g/mol
Exact Mass361.02
IUPAC NameN-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
SMILESCNc1nc(-c2ccccc2)[n+](-c2ccc(C)cc2)s1.[Br-]
InChIInChI=1S/C16H15N3S.BrH/c1-12-8-10-14(11-9-12)19-15(18-16(17-2)20-19)13-6-4-3-5-7-13;/h3-11H,1-2H3;1H
InChIKeyNUKWAQSAYYSJPC-UHFFFAOYSA-N
XLogP0.44
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 50.44
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide?
The IUPAC name of N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide (CID 12006282) is N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide.
What is the SMILES notation for N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide?
The canonical SMILES for N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide is CNc1nc(-c2ccccc2)[n+](-c2ccc(C)cc2)s1.[Br-].
What is the InChIKey of N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide?
The InChIKey is NUKWAQSAYYSJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S.BrH/c1-12-8-10-14(11-9-12)19-15(18-16(17-2)20-19)13-6-4-3-5-7-13;/h3-11H,1-2H3;1H.
What are the key properties of N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide?
N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide has a molecular weight of 362.30 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide is sourced from PubChem (CID 12006282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).