![CAS 1429516-79-9 N-[3,5-bis(trifluoromethyl)phenyl]-N’-[(1R,2R)-2-(dipentylamino)cyclohexyl]-Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1429516-79-9.gif)
CAS RN: 1429516-79-9
N-[3,5-bis(trifluoromethyl)phenyl]-N’-[(1R,2R)-2-(dipentylamino)cyclohexyl]-Thiourea
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250313 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-054264
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1429516-79-9 / 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dipentylamino)cyclohexyl]thiourea
Basic Information
CAS
1429516-79-9
Multi CAS
No
Molecular Formula
C25H37F6N3S
Molecular Weight
525.600000
Exact Mass
525.261238
SMILES
CCCCCN(CCCCC)[C@H]1CCCC[C@@H]1NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C25H37F6N3S/c1-3-5-9-13-34(14-10-6-4-2)22-12-8-7-11-21(22)33-23(35)32-20-16-18(24(26,27)28)15-19(17-20)25(29,30)31/h15-17,21-22H,3-14H2,1-2H3,(H2,32,33,35)/t21-,22-/m0/s1
InChIKey
PYSFTNJVCKUDCT-VXKWHMMOSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.72
Rotatable bonds
11
H-bond acceptors
2
H-bond donors
2
Molar refractivity
132.47
TPSA
27.3
LogP / Solubility
WLOGP
8
MLOGP
7.08
XLogP3
8.3
Consensus LogP
7.79
Log S (ESOL)
-7.54
Class (ESOL)
Insoluble
Log S (Ali)
-9.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.24
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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