N-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

• ChemBase ID: 234753
• Molecular Formular: C10H14N2S
• Molecular Mass: 194.29656
• Monoisotopic Mass: 194.08776946
• SMILES: n1c(sc2c1CCCC2)NCC=C
• Canonical SMILES: C=CCNc1nc2c(s1)CCCC2
• InChI: InChI=1S/C10H14N2S/c1-2-7-11-10-12-8-5-3-4-6-9(8)13-10/h2H,1,3-7H2,(H,11,12)
• InChIKey: KDHVJBSMFAZRHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
• Synonyms: N-allyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 65913-05-5
• MDL Number: MFCD01104721
• PubChem SID: 164290663
• PubChem CID: 4584055

CALCULATED PROPERTIES

• Acid pKa: 15.939869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9601786
• LogD (pH = 7.4): 2.9786847
• Log P: 2.9789262
• Molar Refractivity: 57.0927 cm^3
• Polarizability: 20.989069 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 3.379

Product Information

• Purity: 95%