2,1,3-benzothiadiazol-5-ylmethanamine

• ChemBase ID: 306726
• Molecular Formular: C7H7N3S
• Molecular Mass: 165.21558
• Monoisotopic Mass: 165.03606824
• SMILES: c12c(nsn1)ccc(c2)CN
• Canonical SMILES: NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C7H7N3S/c8-4-5-1-2-6-7(3-5)10-11-9-6/h1-3H,4,8H2
• InChIKey: URBXYCAJWJKVEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzothiadiazol-5-ylmethanamine
• IUPAC Traditional name: 2,1,3-benzothiadiazol-5-ylmethanamine
• Synonyms: (2,1,3-benzothiadiazol-5-ylmethyl)amine

Database IDs

• MDL Number: MFCD09055219

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.712044
• LogD (pH = 7.4): -0.5730246
• Log P: 1.2426434
• Molar Refractivity: 45.0138 cm^3
• Polarizability: 18.154531 Å^3
• Polar Surface Area: 51.8 Å^2