2-phenyl-3-thiophen-2-yl-1,2,4-thiadiazol-2-ium-5-amine

C12H10N3S2+ — CID 509151

IUPAC2-phenyl-3-thiophen-2-yl-1,2,4-thiadiazol-2-ium-5-amine
SMILESNc1nc(-c2cccs2)[n+](-c2ccccc2)s1
InChIInChI=1S/C12H9N3S2/c13-12-14-11(10-7-4-8-16-10)15(17-12)9-5-2-1-3-6-9/h1-8,13H/p+1
InChIKeyLXFGOXFNXOUIOW-UHFFFAOYSA-O
MW260.37 g/mol
LogP2.73
Rot. Bonds2

About 2-phenyl-3-thiophen-2-yl-1,2,4-thiadiazol-2-ium-5-amine

2-phenyl-3-thiophen-2-yl-1,2,4-thiadiazol-2-ium-5-amine (PubChem CID 509151) has the molecular formula C12H10N3S2+ and a molecular weight of 260.37 g/mol. Its IUPAC name is 2-phenyl-3-thiophen-2-yl-1,2,4-thiadiazol-2-ium-5-amine.

Molecular Properties

Compound Name2-phenyl-3-thiophen-2-yl-1,2,4-thiadiazol-2-ium-5-amine
PubChem CID509151
Molecular FormulaC12H10N3S2+
Molecular Weight260.37 g/mol
Exact Mass260.03
IUPAC Name2-phenyl-3-thiophen-2-yl-1,2,4-thiadiazol-2-ium-5-amine
SMILESNc1nc(-c2cccs2)[n+](-c2ccccc2)s1
InChIInChI=1S/C12H9N3S2/c13-12-14-11(10-7-4-8-16-10)15(17-12)9-5-2-1-3-6-9/h1-8,13H/p+1
InChIKeyLXFGOXFNXOUIOW-UHFFFAOYSA-O
XLogP2.73
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenyl-3-thiophen-2-yl-1,2,4-thiadiazol-2-ium-5-amine?
The IUPAC name of 2-phenyl-3-thiophen-2-yl-1,2,4-thiadiazol-2-ium-5-amine (CID 509151) is 2-phenyl-3-thiophen-2-yl-1,2,4-thiadiazol-2-ium-5-amine.
What is the SMILES notation for 2-phenyl-3-thiophen-2-yl-1,2,4-thiadiazol-2-ium-5-amine?
The canonical SMILES for 2-phenyl-3-thiophen-2-yl-1,2,4-thiadiazol-2-ium-5-amine is Nc1nc(-c2cccs2)[n+](-c2ccccc2)s1.
What is the InChIKey of 2-phenyl-3-thiophen-2-yl-1,2,4-thiadiazol-2-ium-5-amine?
The InChIKey is LXFGOXFNXOUIOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H9N3S2/c13-12-14-11(10-7-4-8-16-10)15(17-12)9-5-2-1-3-6-9/h1-8,13H/p+1.
What are the key properties of 2-phenyl-3-thiophen-2-yl-1,2,4-thiadiazol-2-ium-5-amine?
2-phenyl-3-thiophen-2-yl-1,2,4-thiadiazol-2-ium-5-amine has a molecular weight of 260.37 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-thiophen-2-yl-1,2,4-thiadiazol-2-ium-5-amine is sourced from PubChem (CID 509151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).