2-benzyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine

C15H14N3S+ — CID 509136

IUPAC2-benzyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESNc1nc(-c2ccccc2)[n+](Cc2ccccc2)s1
InChIInChI=1S/C15H13N3S/c16-15-17-14(13-9-5-2-6-10-13)18(19-15)11-12-7-3-1-4-8-12/h1-10,16H,11H2/p+1
InChIKeyMBEOFILFYMVVHE-UHFFFAOYSA-O
MW268.37 g/mol
LogP2.73
Rot. Bonds3

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

2-benzyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine (PubChem CID 509136) has the molecular formula C15H14N3S+ and a molecular weight of 268.37 g/mol. Its IUPAC name is 2-benzyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine.

Molecular Properties

Compound Name2-benzyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
PubChem CID509136
Molecular FormulaC15H14N3S+
Molecular Weight268.37 g/mol
Exact Mass268.09
IUPAC Name2-benzyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESNc1nc(-c2ccccc2)[n+](Cc2ccccc2)s1
InChIInChI=1S/C15H13N3S/c16-15-17-14(13-9-5-2-6-10-13)18(19-15)11-12-7-3-1-4-8-12/h1-10,16H,11H2/p+1
InChIKeyMBEOFILFYMVVHE-UHFFFAOYSA-O
XLogP2.73
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 52.73
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 2-benzyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The IUPAC name of 2-benzyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine (CID 509136) is 2-benzyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine.
What is the SMILES notation for 2-benzyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The canonical SMILES for 2-benzyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine is Nc1nc(-c2ccccc2)[n+](Cc2ccccc2)s1.
What is the InChIKey of 2-benzyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The InChIKey is MBEOFILFYMVVHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13N3S/c16-15-17-14(13-9-5-2-6-10-13)18(19-15)11-12-7-3-1-4-8-12/h1-10,16H,11H2/p+1.
What are the key properties of 2-benzyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
2-benzyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine has a molecular weight of 268.37 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine is sourced from PubChem (CID 509136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).