![CAS 914497-25-9 N,N’-(1S)-[1,1′-binaphthalene]-2,2′-diylbis[N’-[3,5-bis(trifluoroMethyl)phenyl]-Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/914497-25-9.gif)
CAS RN: 914497-25-9
N,N’-(1S)-[1,1′-binaphthalene]-2,2′-diylbis[N’-[3,5-bis(trifluoroMethyl)phenyl]-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.20251207 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS914497-25-9
- Purity/Analytical Methods: >99.0%
914497-25-9 / 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]naphthalen-1-yl]naphthalen-2-yl]thiourea
Basic Information
CAS
914497-25-9
Multi CAS
Yes
Molecular Formula
C38F12H22N4S2
Molecular Weight
826.700000
Exact Mass
826.109427
InChI
InChI=1S/C38H22F12N4S2/c39-35(40,41)21-13-22(36(42,43)44)16-25(15-21)51-33(55)53-29-11-9-19-5-1-3-7-27(19)31(29)32-28-8-4-2-6-20(28)10-12-30(32)54-34(56)52-26-17-23(37(45,46)47)14-24(18-26)38(48,49)50/h1-18H,(H2,51,53,55)(H2,52,54,56)
InChIKey
OMOQSDHNLKLWHK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
32
Fraction Csp3
0.11
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
4
Molar refractivity
199.47
TPSA
48.12
LogP / Solubility
WLOGP
13.35
MLOGP
11.83
XLogP3
11.9
Consensus LogP
12.36
Log S (ESOL)
-13.47
Class (ESOL)
Insoluble
Log S (Ali)
-15.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.72
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)
1.72
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
5.5
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