5-ethyl-N-(3-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 229868
• Molecular Formular: C12H16N2OS
• Molecular Mass: 236.33324
• Monoisotopic Mass: 236.09833414
• SMILES: C1(=NCC(S1)CC)Nc1cc(OC)ccc1
• Canonical SMILES: CCC1CN=C(S1)Nc1cccc(c1)OC
• InChI: InChI=1S/C12H16N2OS/c1-3-11-8-13-12(16-11)14-9-5-4-6-10(7-9)15-2/h4-7,11H,3,8H2,1-2H3,(H,13,14)
• InChIKey: NVQONLPKBDCYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-(3-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-ethyl-N-(3-methoxyphenyl)-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: (5-Ethyl-4,5-dihydro-thiazol-2-yl)-(3-methoxy-phenyl)-amine

Database IDs

• MDL Number: MFCD03476329
• PubChem SID: 164285778
• PubChem CID: 5152036

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5252244
• LogD (pH = 7.4): 3.1283948
• Log P: 3.145606
• Molar Refractivity: 69.4065 cm^3
• Polarizability: 26.274258 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.01

Product Information

• Purity: 95%