N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine

C11H14N3S+ — CID 701091

IUPACN,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESCN(C)c1nc(-c2ccccc2)[n+](C)s1
InChIInChI=1S/C11H14N3S/c1-13(2)11-12-10(14(3)15-11)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1
InChIKeyGLOHANSTICKTGM-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.70
Rot. Bonds2

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

N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine (PubChem CID 701091) has the molecular formula C11H14N3S+ and a molecular weight of 220.32 g/mol. Its IUPAC name is N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine.

Molecular Properties

Compound NameN,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
PubChem CID701091
Molecular FormulaC11H14N3S+
Molecular Weight220.32 g/mol
Exact Mass220.09
IUPAC NameN,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine
SMILESCN(C)c1nc(-c2ccccc2)[n+](C)s1
InChIInChI=1S/C11H14N3S/c1-13(2)11-12-10(14(3)15-11)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1
InChIKeyGLOHANSTICKTGM-UHFFFAOYSA-N
XLogP1.70
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.70
H-Bond Donors ≤ 50
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,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The IUPAC name of N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine (CID 701091) is N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine.
What is the SMILES notation for N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The canonical SMILES for N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine is CN(C)c1nc(-c2ccccc2)[n+](C)s1.
What is the InChIKey of N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
The InChIKey is GLOHANSTICKTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N3S/c1-13(2)11-12-10(14(3)15-11)9-7-5-4-6-8-9/h4-8H,1-3H3/q+1.
What are the key properties of N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine?
N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine has a molecular weight of 220.32 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-3-phenyl-1,2,4-thiadiazol-2-ium-5-amine is sourced from PubChem (CID 701091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).