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CAS 1005003-43-9 N,N”-(1R)-[1,1′-binaphthalene]-2,2′-diylbis[N’-[3,5-bis(trifluoromethyl)phenyl]-Thiourea molecular structure lightbox
CAS RN: 1005003-43-9

N,N”-(1R)-[1,1′-binaphthalene]-2,2′-diylbis[N’-[3,5-bis(trifluoromethyl)phenyl]-Thiourea

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5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251213 100mg In stock Shanghai Inquiry
Batchno.20250930 1g In stock Shanghai Inquiry
Batchno.20250512 250mg In stock Shanghai Inquiry
Batchno.20250220 5g Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251001 10mg / 50mg / 250mg Confirm by inquiry Shandong 5-7 business days Inquiry
  • Product code: starshine_CAS1005003-43-9
  • Purity/Analytical Methods: >99.0%
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1005003-43-9 / 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]naphthalen-1-yl]naphthalen-2-yl]thiourea

N,N'-(R)-[1,1'-Binaphthalene]-2,2'-diylbis[N'-[3,5-bis(trifluoromethyl)phenyl]thiourea] | N,N'-(R)-(1,1'-Binaphthalene)-2,2'-diylbis[N'-[3,5-bis(trifluoromethyl)phenyl]thiourea | MFCD31707565

Standard CAS: 1005003-43-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1005003-43-9
Multi CAS
Yes
Molecular Formula
C38H22F12N4S2
Molecular Weight
826.700000
Exact Mass
826.109427
SMILES
C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)NC(=S)NC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)NC(=S)NC6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
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
Synonyms
N,N'-(R)-[1,1'-Binaphthalene]-2,2'-diylbis[N'-[3,5-bis(trifluoromethyl)phenyl]thiourea] N,N'-(R)-(1,1'-Binaphthalene)-2,2'-diylbis[N'-[3,5-bis(trifluoromethyl)phenyl]thiourea MFCD31707565 N,N'-(S)-(1,1'-Binaphthalene)-2,2'-diylbis[N'-[3,5-bis(trifluoromethyl)phenyl]thiourea N,N'-(S)-[1,1'-Binaphthalene]-2,2'-diylbis[N'-[3,5-bis(trifluoromethyl)phenyl]thiourea]

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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