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

C16H16N3S+ — CID 509146

IUPAC2-(4-ethylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESCCc1ccc(-[n+]2sc(N)nc2-c2ccccc2)cc1
InChIInChI=1S/C16H15N3S/c1-2-12-8-10-14(11-9-12)19-15(18-16(17)20-19)13-6-4-3-5-7-13/h3-11,17H,2H2,1H3/p+1
InChIKeyUJJFHMGFIYJALR-UHFFFAOYSA-O
MW282.39 g/mol
LogP3.23
Rot. Bonds3

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

2-(4-ethylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine (PubChem CID 509146) has the molecular formula C16H16N3S+ and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine.

Molecular Properties

Compound Name2-(4-ethylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
PubChem CID509146
Molecular FormulaC16H16N3S+
Molecular Weight282.39 g/mol
Exact Mass282.11
IUPAC Name2-(4-ethylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESCCc1ccc(-[n+]2sc(N)nc2-c2ccccc2)cc1
InChIInChI=1S/C16H15N3S/c1-2-12-8-10-14(11-9-12)19-15(18-16(17)20-19)13-6-4-3-5-7-13/h3-11,17H,2H2,1H3/p+1
InChIKeyUJJFHMGFIYJALR-UHFFFAOYSA-O
XLogP3.23
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.23
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-ethylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The IUPAC name of 2-(4-ethylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine (CID 509146) is 2-(4-ethylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine.
What is the SMILES notation for 2-(4-ethylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The canonical SMILES for 2-(4-ethylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine is CCc1ccc(-[n+]2sc(N)nc2-c2ccccc2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The InChIKey is UJJFHMGFIYJALR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15N3S/c1-2-12-8-10-14(11-9-12)19-15(18-16(17)20-19)13-6-4-3-5-7-13/h3-11,17H,2H2,1H3/p+1.
What are the key properties of 2-(4-ethylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
2-(4-ethylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine has a molecular weight of 282.39 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine is sourced from PubChem (CID 509146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).