![CAS 871334-35-9 N-[3,5-bis(trifluoroMethyl)phenyl]-N’-[(9R)-10,11-dihydro-6′-Methoxycinchonan-9-yl]- Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/871334-35-9.gif)
CAS RN: 871334-35-9
N-[3,5-bis(trifluoroMethyl)phenyl]-N’-[(9R)-10,11-dihydro-6′-Methoxycinchonan-9-yl]- Thiourea
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251104 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS871334-35-9
- Purity/Analytical Methods: >99.0%
871334-35-9 / 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
Basic Information
CAS
871334-35-9
Multi CAS
Yes
Molecular Formula
C29F6H30N4OS
Molecular Weight
596.600000
Exact Mass
596.204452
InChI
InChI=1S/C29H30F6N4OS/c1-3-16-15-39-9-7-17(16)10-25(39)26(22-6-8-36-24-5-4-21(40-2)14-23(22)24)38-27(41)37-20-12-18(28(30,31)32)11-19(13-20)29(33,34)35/h4-6,8,11-14,16-17,25-26H,3,7,9-10,15H2,1-2H3,(H2,37,38,41)/t16-,17-,25+,26+/m0/s1
InChIKey
KBYUJTLQXUVPQI-ZRJNXXGPSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
16
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
148.7
TPSA
49.42
LogP / Solubility
WLOGP
7.43
MLOGP
6.59
XLogP3
6.8
Consensus LogP
6.94
Log S (ESOL)
-8.11
Class (ESOL)
Insoluble
Log S (Ali)
-9.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.08
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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