2H-1,4-benzothiazin-3-amine

• ChemBase ID: 124717
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: N1=C(CSc2c1cccc2)N
• Canonical SMILES: NC1=Nc2c(SC1)cccc2
• InChI: InChI=1S/C8H8N2S/c9-8-5-11-7-4-2-1-3-6(7)10-8/h1-4H,5H2,(H2,9,10)
• InChIKey: SBZQHWWTOVFQFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,4-benzothiazin-3-amine
• IUPAC Traditional name: 2H-1,4-benzothiazin-3-amine
• Synonyms: 2H-benzo[b][1,4]thiazin-3-amine

Database IDs

• PubChem SID: 162219070
• PubChem CID: 820028

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6742234
• LogD (pH = 7.4): -0.5499518
• Log P: 1.1068492
• Molar Refractivity: 49.681 cm^3
• Polarizability: 18.17356 Å^3
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true