3-[(3-amino-2,2-dimethylpropyl)amino]-1$l^{6},2-benzothiazole-1,1-dione

• ChemBase ID: 57756
• Molecular Formular: C12H17N3O2S
• Molecular Mass: 267.34728
• Monoisotopic Mass: 267.1041478
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NCC(CN)(C)C
• Canonical SMILES: NCC(CNC1=NS(=O)(=O)c2c1cccc2)(C)C
• InChI: InChI=1S/C12H17N3O2S/c1-12(2,7-13)8-14-11-9-5-3-4-6-10(9)18(16,17)15-11/h3-6H,7-8,13H2,1-2H3,(H,14,15)
• InChIKey: BTBIUGYTSUWBOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-amino-2,2-dimethylpropyl)amino]-1$l^{6},2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-[(3-amino-2,2-dimethylpropyl)amino]-1$l^{6},2-benzothiazole-1,1-dione
• Synonyms: N-(1,1-Dioxido-1,2-benzisothiazol-3-yl)-2,2-dimethylpropane-1,3-diamine

Database IDs

• MDL Number: MFCD01442099
• PubChem SID: 162062519
• PubChem CID: 602987

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2947323
• LogD (pH = 7.4): -0.9062876
• Log P: 0.57879883
• Molar Refractivity: 70.7226 cm^3
• Polarizability: 28.165749 Å^3
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false