Thenalidine

Compound Structure

CAS Number: 86-12-4

Molecular Mass: 286.4 g/mol

Formula: C17H22N2S

Smiles: CN1CCC(N(Cc2cccs2)c2ccccc2)CC1

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
Dimethylformamide 278.15 - 26.82 [474]
Dimethylformamide 283.15 - 30.08 [474]
Dimethylformamide 288.15 - 33.2 [474]
Dimethylformamide 293.15 - 36.43 [474]
Dimethylformamide 298.15 - 40.4 [474]
Dimethylformamide 303.15 - 44.27 [474]
Dimethylformamide 308.15 - 48.85 [474]
Dimethylformamide 313.15 - 53.02 [474]
Dimethylformamide 318.15 - 58.35 [474]
Dimethylformamide 323.15 - 64.19 [474]
Water 278.15 - 0.4173 [474]
Water 283.15 - 0.4507 [474]
Water 288.15 - 0.4853 [474]
Water 293.15 - 0.5329 [474]
Water 298.15 - 0.5905 [474]
Water 303.15 - 0.658 [474]
Water 308.15 - 0.7306 [474]
Water 313.15 - 0.8028 [474]
Water 318.15 - 0.8912 [474]
Water 323.15 - 0.99 [474]

Molecule 3D descriptors

Descriptor Value
PMI1 1047.3651
PMI2 2743.6882
PMI3 3243.8415
NPR1 0.3229
NPR2 0.8458
RadiusOfGyration 3.5042
InertialShapeFactor 0.0008
Eccentricity 0.9464
Asphericity 0.3214
SpherocityIndex 0.3492
PBF 1.0845