![CAS 1649427-16-6 “N-[3,5-Bis(trifluoromethyl)phenyl]-N’-[(S)-2′-(dimethylamino)[1,1′-binaphthalen]-2-yl]thiourea” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB63160529.gif)
CAS RN: 1649427-16-6
“N-[3,5-Bis(trifluoromethyl)phenyl]-N’-[(S)-2′-(dimethylamino)[1,1′-binaphthalen]-2-yl]thiourea”
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260610 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1649427-16-6
- Purity/Analytical Methods: >99.0%
1649427-16-6 / 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-(dimethylamino)naphthalen-1-yl]naphthalen-2-yl]thiourea
Basic Information
CAS
1649427-16-6
Multi CAS
No
Molecular Formula
C31H23F6N3S
Molecular Weight
583.600000
Exact Mass
583.151688
SMILES
CN(C)C1=C(C2=CC=CC=C2C=C1)C3=C(C=CC4=CC=CC=C43)NC(=S)NC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C31H23F6N3S/c1-40(2)26-14-12-19-8-4-6-10-24(19)28(26)27-23-9-5-3-7-18(23)11-13-25(27)39-29(41)38-22-16-20(30(32,33)34)15-21(17-22)31(35,36)37/h3-17H,1-2H3,(H2,38,39,41)
InChIKey
RBTCRINIDGCSBC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
26
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
157.51
TPSA
27.3
LogP / Solubility
WLOGP
9.57
MLOGP
8.47
XLogP3
9.1
Consensus LogP
9.05
Log S (ESOL)
-9.69
Class (ESOL)
Insoluble
Log S (Ali)
-11.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.88
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)
0.52
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
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