ChemSpider 2D Image | 5-[2-(Benzylamino)ethyl]-1-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1,3-dihydro-2H-imidazole-2-thione | C21H21F2N3OS

5-[2-(Benzylamino)ethyl]-1-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1,3-dihydro-2H-imidazole-2-thione

  • Molecular FormulaC21H21F2N3OS
  • Average mass401.473 Da
  • Monoisotopic mass401.137329 Da
  • ChemSpider ID103881631

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[(3S)-6,8-Difluoro-3,4-dihydro-2H-1-benzopyran-3-yl]-1,3-dihydro-5-[2-[(phenylmethyl)amino]ethyl]-2H-imidazole-2-thione
1080028-81-4 [RN]
2H-Imidazole-2-thione, 1-[(3S)-6,8-difluoro-3,4-dihydro-2H-1-benzopyran-3-yl]-1,3-dihydro-5-[2-[(phenylmethyl)amino]ethyl]- [ACD/Index Name]
5-[2-(Benzylamino)ethyl]-1-[(3S)-6,8-difluor-3,4-dihydro-2H-chromen-3-yl]-1,3-dihydro-2H-imidazol-2-thion [German] [ACD/IUPAC Name]
5-[2-(Benzylamino)ethyl]-1-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromen-3-yl]-1,3-dihydro-2H-imidazole-2-thione [ACD/IUPAC Name]
5-[2-(Benzylamino)éthyl]-1-[(3S)-6,8-difluoro-3,4-dihydro-2H-chromén-3-yl]-1,3-dihydro-2H-imidazole-2-thione [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 525.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.8±32.9 °C
Index of Refraction: 1.661
Molar Refractivity: 109.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.50
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 2.31
ACD/KOC (pH 7.4): 17.45
Polar Surface Area: 69 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 294.8±5.0 cm3

Click to predict properties on the Chemicalize site


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