N-(2-chloro-4-methylthiophen-3-yl)-4,5-dihydro-1H-imidazol-2-amine

• ChemBase ID: 797678
• Molecular Formular: C8H10ClN3S
• Molecular Mass: 215.7031
• Monoisotopic Mass: 215.02839602
• SMILES: N1C(=NCC1)Nc1c(scc1C)Cl
• Canonical SMILES: Cc1csc(c1NC1=NCCN1)Cl
• InChI: InChI=1S/C8H10ClN3S/c1-5-4-13-7(9)6(5)12-8-10-2-3-11-8/h4H,2-3H2,1H3,(H2,10,11,12)
• InChIKey: CVWILQHZFWRYPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4-methylthiophen-3-yl)-4,5-dihydro-1H-imidazol-2-amine
• IUPAC Traditional name: tiamenidine
• Synonyms: N-(2-Chloro-4-Methylthiophen-3-yl)-4,5-dihydro-1H-iMidazol-2-aMine

Database IDs

• CAS Number: 31428-61-

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.021082278
• LogD (pH = 7.4): 1.2089891
• Log P: 2.3409033
• Molar Refractivity: 55.5909 cm^3
• Polarizability: 20.511803 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%