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

C15H14N3S+ — CID 509131

IUPAC2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESCc1ccc(-[n+]2sc(N)nc2-c2ccccc2)cc1
InChIInChI=1S/C15H13N3S/c1-11-7-9-13(10-8-11)18-14(17-15(16)19-18)12-5-3-2-4-6-12/h2-10,16H,1H3/p+1
InChIKeyGZWPHBSURODBGG-UHFFFAOYSA-O
MW268.37 g/mol
LogP2.98
Rot. Bonds2

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

2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine (PubChem CID 509131) has the molecular formula C15H14N3S+ and a molecular weight of 268.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
PubChem CID509131
Molecular FormulaC15H14N3S+
Molecular Weight268.37 g/mol
Exact Mass268.09
IUPAC Name2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESCc1ccc(-[n+]2sc(N)nc2-c2ccccc2)cc1
InChIInChI=1S/C15H13N3S/c1-11-7-9-13(10-8-11)18-14(17-15(16)19-18)12-5-3-2-4-6-12/h2-10,16H,1H3/p+1
InChIKeyGZWPHBSURODBGG-UHFFFAOYSA-O
XLogP2.98
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 52.98
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-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The IUPAC name of 2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine (CID 509131) is 2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine.
What is the SMILES notation for 2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The canonical SMILES for 2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine is Cc1ccc(-[n+]2sc(N)nc2-c2ccccc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The InChIKey is GZWPHBSURODBGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13N3S/c1-11-7-9-13(10-8-11)18-14(17-15(16)19-18)12-5-3-2-4-6-12/h2-10,16H,1H3/p+1.
What are the key properties of 2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine has a molecular weight of 268.37 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine is sourced from PubChem (CID 509131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).