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

C15H14N3S+ — CID 509132

IUPACN-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESCNc1nc(-c2ccccc2)[n+](-c2ccccc2)s1
InChIInChI=1S/C15H13N3S/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/p+1
InChIKeyFFUBTEITUNMMOK-UHFFFAOYSA-O
MW268.37 g/mol
LogP3.13
Rot. Bonds3

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

N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine (PubChem CID 509132) has the molecular formula C15H14N3S+ and a molecular weight of 268.37 g/mol. Its IUPAC name is N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine.

Molecular Properties

Compound NameN-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
PubChem CID509132
Molecular FormulaC15H14N3S+
Molecular Weight268.37 g/mol
Exact Mass268.09
IUPAC NameN-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESCNc1nc(-c2ccccc2)[n+](-c2ccccc2)s1
InChIInChI=1S/C15H13N3S/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/p+1
InChIKeyFFUBTEITUNMMOK-UHFFFAOYSA-O
XLogP3.13
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 ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The IUPAC name of N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine (CID 509132) is N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine.
What is the SMILES notation for N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The canonical SMILES for N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine is CNc1nc(-c2ccccc2)[n+](-c2ccccc2)s1.
What is the InChIKey of N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
The InChIKey is FFUBTEITUNMMOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13N3S/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/p+1.
What are the key properties of N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine?
N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine has a molecular weight of 268.37 g/mol, XLogP of 3.13, 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 is sourced from PubChem (CID 509132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).