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CAS 866940-63-8 N-[3,5-bis(trifluoroMethyl)phenyl]-N’-[(1R)-2′-(diMethylaMino)[1,1′-binaphthalen]-2-yl]- Thiourea molecular structure lightbox
CAS RN: 866940-63-8

N-[3,5-bis(trifluoroMethyl)phenyl]-N’-[(1R)-2′-(diMethylaMino)[1,1′-binaphthalen]-2-yl]- Thiourea

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250520 50mg / 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS866940-63-8
  • Purity/Analytical Methods: >99.0%
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866940-63-8 / 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-(dimethylamino)naphthalen-1-yl]naphthalen-2-yl]thiourea

Standard CAS: 866940-63-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
866940-63-8
Multi CAS
No
Molecular Formula
C31F6H23N3S
Molecular Weight
583.600000
Exact Mass
583.151688
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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