2-propyl-1,3-benzothiazol-6-amine

• ChemBase ID: 18163
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: n1c(sc2c1ccc(c2)N)CCC
• Canonical SMILES: CCCc1nc2c(s1)cc(cc2)N
• InChI: InChI=1S/C10H12N2S/c1-2-3-10-12-8-5-4-7(11)6-9(8)13-10/h4-6H,2-3,11H2,1H3
• InChIKey: YEYHJXPSNYTXQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-1,3-benzothiazol-6-amine
• IUPAC Traditional name: 2-propyl-1,3-benzothiazol-6-amine
• Synonyms: 2-Propyl-benzothiazol-6-ylamine

Database IDs

• MDL Number: MFCD03486862
• PubChem SID: 160981470
• PubChem CID: 4638222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5465791
• LogD (pH = 7.4): 2.5526373
• Log P: 2.552715
• Molar Refractivity: 55.4977 cm^3
• Polarizability: 22.197044 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false