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[ CAS No. 19241-24-8 ] {[proInfo.proName]}

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Inaccessible (Haz class 6.1), Domestic USD 80+
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Chemical Structure| 19241-24-8
Chemical Structure| 19241-24-8
Structure of 19241-24-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 19241-24-8 ]

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Product Details of [ 19241-24-8 ]

CAS No. :19241-24-8 MDL No. :MFCD00022059
Formula : C11H13NS Boiling Point : -
Linear Structure Formula :- InChI Key :OCGNNCBNRBTUCG-UHFFFAOYSA-N
M.W : 191.29 Pubchem ID :140503
Synonyms :

Calculated chemistry of [ 19241-24-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.4
TPSA : 44.45 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.92
Log Po/w (XLOGP3) : 5.23
Log Po/w (WLOGP) : 3.72
Log Po/w (MLOGP) : 4.46
Log Po/w (SILICOS-IT) : 4.64
Consensus Log Po/w : 4.19

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.53
Solubility : 0.00564 mg/ml ; 0.0000295 mol/l
Class : Moderately soluble
Log S (Ali) : -5.91
Solubility : 0.000234 mg/ml ; 0.00000123 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.81
Solubility : 0.0298 mg/ml ; 0.000156 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.89

Safety of [ 19241-24-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301+H331-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 19241-24-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 19241-24-8 ]

[ 19241-24-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 19241-24-8 ]
  • [ 120-35-4 ]
  • 3-[3-(4-tert-Butyl-phenyl)-thioureido]-4-methoxy-N-phenyl-benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 64 3-[3-(4-tert-Butyl-phenyl)-thioureido]-4-methoxy-N-phenyl-benzamide Prepared according to the procedure described for Example 60 using 3-amino-4-methoxy-N-phenyl-benzamide (0.216 g, 0.89 mmol) and 4-t-butylphenyl isothiocyanate (0.176 g, 0.92 mmol) to give the product (0.180 g); m.p. 198-200 C. Calculated for C25H27N3O2S.0.33 H2O: C, 68.32; H, 6.34; N, 9.56. Found: C, 68.22; H, 6.49; N, 9.59.
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