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

• ChemBase ID: 57757
• Molecular Formular: C10H13N3O2S
• Molecular Mass: 239.29412
• Monoisotopic Mass: 239.07284767
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NCCCN
• Canonical SMILES: NCCCNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C10H13N3O2S/c11-6-3-7-12-10-8-4-1-2-5-9(8)16(14,15)13-10/h1-2,4-5H,3,6-7,11H2,(H,12,13)
• InChIKey: CDBJYDJEWMGQMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01442101
• PubChem SID: 162062520
• PubChem CID: 4421747

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3358366
• LogD (pH = 7.4): -2.1448252
• Log P: -0.3928763
• Molar Refractivity: 61.9633 cm^3
• Polarizability: 24.493927 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