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

C15H14N3S+ — CID 803194

IUPAC2-methyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESC[n+]1sc(Nc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C15H13N3S/c1-18-14(12-8-4-2-5-9-12)17-15(19-18)16-13-10-6-3-7-11-13/h2-11H,1H3/p+1
InChIKeyKJJGBFUOBDQHSH-UHFFFAOYSA-O
MW268.37 g/mol
LogP3.38
Rot. Bonds3

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

2-methyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine (PubChem CID 803194) has the molecular formula C15H14N3S+ and a molecular weight of 268.37 g/mol. Its IUPAC name is 2-methyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine.

Molecular Properties

Compound Name2-methyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
PubChem CID803194
Molecular FormulaC15H14N3S+
Molecular Weight268.37 g/mol
Exact Mass268.09
IUPAC Name2-methyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESC[n+]1sc(Nc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C15H13N3S/c1-18-14(12-8-4-2-5-9-12)17-15(19-18)16-13-10-6-3-7-11-13/h2-11H,1H3/p+1
InChIKeyKJJGBFUOBDQHSH-UHFFFAOYSA-O
XLogP3.38
TPSA28.80 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 ≤ 53.38
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-methyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The IUPAC name of 2-methyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine (CID 803194) is 2-methyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine.
What is the SMILES notation for 2-methyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The canonical SMILES for 2-methyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine is C[n+]1sc(Nc2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 2-methyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The InChIKey is KJJGBFUOBDQHSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13N3S/c1-18-14(12-8-4-2-5-9-12)17-15(19-18)16-13-10-6-3-7-11-13/h2-11H,1H3/p+1.
What are the key properties of 2-methyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
2-methyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine has a molecular weight of 268.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine is sourced from PubChem (CID 803194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).