methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(3-methylthiophen-2-yl)methyl]amine

• ChemBase ID: 563273
• Molecular Formular: C13H18N2S2
• Molecular Mass: 266.42542
• Monoisotopic Mass: 266.09114059
• SMILES: c1(c(ccs1)C)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1sccc1C)CCc1scnc1C
• InChI: InChI=1S/C13H18N2S2/c1-10-5-7-16-13(10)8-15(3)6-4-12-11(2)14-9-17-12/h5,7,9H,4,6,8H2,1-3H3
• InChIKey: MBQGIFHHZCJWHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(3-methylthiophen-2-yl)methyl]amine
• IUPAC Traditional name: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(3-methylthiophen-2-yl)methyl]amine
• Synonyms: N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-[(3-methyl-2-thienyl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.035928126
• LogD (pH = 7.4): 1.4158233
• Log P: 3.2766821
• Molar Refractivity: 75.5938 cm^3
• Polarizability: 28.672892 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.9
• LOG S: -2.61
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5