CAS RN: 2209086-92-8
1-((1S,2S)-2-(diMethylaMino)cyclohexyl)-3-(perfluorophenyl)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.20251025 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2209086-92-8
- Purity/Analytical Methods: >99.0%
2209086-92-8 / 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-(2,3,4,5,6-pentafluorophenyl)thiourea
Basic Information
CAS
2209086-92-8
Multi CAS
No
Molecular Formula
C15H18F5N3S
Molecular Weight
367.400000
Exact Mass
367.114160
SMILES
CN(C)[C@H]1CCCC[C@@H]1NC(=S)NC2=C(C(=C(C(=C2F)F)F)F)F
InChI
InChI=1S/C15H18F5N3S/c1-23(2)8-6-4-3-5-7(8)21-15(24)22-14-12(19)10(17)9(16)11(18)13(14)20/h7-8H,3-6H2,1-2H3,(H2,21,22,24)/t7-,8-/m0/s1
InChIKey
AGKAFOPEHJFQHE-YUMQZZPRSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
85.32
TPSA
27.3
LogP / Solubility
WLOGP
3.54
MLOGP
3.14
XLogP3
3.4
Consensus LogP
3.36
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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