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

C15H14ClN3S — CID 14117443

IUPACN-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride
SMILESCNc1nc(-c2ccccc2)[n+](-c2ccccc2)s1.[Cl-]
InChIInChI=1S/C15H13N3S.ClH/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13;/h2-11H,1H3;1H
InChIKeyCIUSRIOTKZDKMS-UHFFFAOYSA-N
MW303.82 g/mol
LogP0.13
Rot. Bonds3

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

N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride (PubChem CID 14117443) has the molecular formula C15H14ClN3S and a molecular weight of 303.82 g/mol. Its IUPAC name is N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride.

Molecular Properties

Compound NameN-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride
PubChem CID14117443
Molecular FormulaC15H14ClN3S
Molecular Weight303.82 g/mol
Exact Mass303.06
IUPAC NameN-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride
SMILESCNc1nc(-c2ccccc2)[n+](-c2ccccc2)s1.[Cl-]
InChIInChI=1S/C15H13N3S.ClH/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13;/h2-11H,1H3;1H
InChIKeyCIUSRIOTKZDKMS-UHFFFAOYSA-N
XLogP0.13
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 50.13
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,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
1-Phenyl-3-(3-phenyl-[1,2,4]thiadiazol-5-yl)-urea
CID 10803880
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

Frequently Asked Questions

What is the IUPAC name of N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride?
The IUPAC name of N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride (CID 14117443) is N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride.
What is the SMILES notation for N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride?
The canonical SMILES for N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride is CNc1nc(-c2ccccc2)[n+](-c2ccccc2)s1.[Cl-].
What is the InChIKey of N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride?
The InChIKey is CIUSRIOTKZDKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S.ClH/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13;/h2-11H,1H3;1H.
What are the key properties of N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride?
N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride has a molecular weight of 303.82 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride is sourced from PubChem (CID 14117443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).