2-(3-aminophenyl)-1,3-benzothiazol-1-ium-1-amine

C13H12N3S+ — CID 172814253

IUPAC2-(3-aminophenyl)-1,3-benzothiazol-1-ium-1-amine
SMILESNc1cccc(-c2nc3ccccc3[s+]2N)c1
InChIInChI=1S/C13H12N3S/c14-10-5-3-4-9(8-10)13-16-11-6-1-2-7-12(11)17(13)15/h1-8H,14-15H2/q+1
InChIKeySPHMDPORAKIVOV-UHFFFAOYSA-N
MW242.33 g/mol
LogP2.95
Rot. Bonds1

About 2-(3-aminophenyl)-1,3-benzothiazol-1-ium-1-amine

2-(3-aminophenyl)-1,3-benzothiazol-1-ium-1-amine (PubChem CID 172814253) has the molecular formula C13H12N3S+ and a molecular weight of 242.33 g/mol. Its IUPAC name is 2-(3-aminophenyl)-1,3-benzothiazol-1-ium-1-amine.

Molecular Properties

Compound Name2-(3-aminophenyl)-1,3-benzothiazol-1-ium-1-amine
PubChem CID172814253
Molecular FormulaC13H12N3S+
Molecular Weight242.33 g/mol
Exact Mass242.07
IUPAC Name2-(3-aminophenyl)-1,3-benzothiazol-1-ium-1-amine
SMILESNc1cccc(-c2nc3ccccc3[s+]2N)c1
InChIInChI=1S/C13H12N3S/c14-10-5-3-4-9(8-10)13-16-11-6-1-2-7-12(11)17(13)15/h1-8H,14-15H2/q+1
InChIKeySPHMDPORAKIVOV-UHFFFAOYSA-N
XLogP2.95
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-1,3-benzothiazol-1-ium-1-amine?
The IUPAC name of 2-(3-aminophenyl)-1,3-benzothiazol-1-ium-1-amine (CID 172814253) is 2-(3-aminophenyl)-1,3-benzothiazol-1-ium-1-amine.
What is the SMILES notation for 2-(3-aminophenyl)-1,3-benzothiazol-1-ium-1-amine?
The canonical SMILES for 2-(3-aminophenyl)-1,3-benzothiazol-1-ium-1-amine is Nc1cccc(-c2nc3ccccc3[s+]2N)c1.
What is the InChIKey of 2-(3-aminophenyl)-1,3-benzothiazol-1-ium-1-amine?
The InChIKey is SPHMDPORAKIVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N3S/c14-10-5-3-4-9(8-10)13-16-11-6-1-2-7-12(11)17(13)15/h1-8H,14-15H2/q+1.
What are the key properties of 2-(3-aminophenyl)-1,3-benzothiazol-1-ium-1-amine?
2-(3-aminophenyl)-1,3-benzothiazol-1-ium-1-amine has a molecular weight of 242.33 g/mol, XLogP of 2.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-1,3-benzothiazol-1-ium-1-amine is sourced from PubChem (CID 172814253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).