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CAS 1069114-12-0 N-[3,5-bis(trifluoroMethyl)phenyl]-N’-[(1S,2S)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1′,2′-e]azepin-4-yl]-1,2-diphenylethyl]- Thiourea molecular structure lightbox
CAS RN: 1069114-12-0

N-[3,5-bis(trifluoroMethyl)phenyl]-N’-[(1S,2S)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1′,2′-e]azepin-4-yl]-1,2-diphenylethyl]- Thiourea

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250919 100mg In stock Shanghai Inquiry
Batchno.20250113 1g In stock Shanghai Inquiry
Batchno.20251128 250mg In stock Shanghai Inquiry
  • Product code: SSC-008406
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1069114-12-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞97% 0 Out of Stock Beijing Inquiry

1069114-12-0 / 1-[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea

N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]-1,2-diphenylethyl]thiourea | MFCD27920531 | 1-((1S,2S)-2-(3H-Dinaphtho[2,1-c:1',2'-e]azepin-4(5H)-yl)-1,2-diphenylethyl)-3-(3,5-bis(trifluoromethyl)phenyl)thiourea

Standard CAS: 1069114-12-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1069114-12-0
Multi CAS
Yes
Molecular Formula
C45H33F6N3S
Molecular Weight
761.800000
Exact Mass
761.229938
SMILES
C1C2=C(C3=CC=CC=C3C=C2)C4=C(CN1[C@@H](C5=CC=CC=C5)[C@H](C6=CC=CC=C6)NC(=S)NC7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F)C=CC8=CC=CC=C84
InChI
InChI=1S/C45H33F6N3S/c46-44(47,48)34-23-35(45(49,50)51)25-36(24-34)52-43(55)53-41(30-13-3-1-4-14-30)42(31-15-5-2-6-16-31)54-26-32-21-19-28-11-7-9-17-37(28)39(32)40-33(27-54)22-20-29-12-8-10-18-38(29)40/h1-25,41-42H,26-27H2,(H2,52,53,55)/t41-,42-/m0/s1
InChIKey
XCUCLBXUKNGJGZ-COCZKOEFSA-N
Synonyms
N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(1S,2S)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c:1',2'-e]azepin-4-yl]-1,2-diphenylethyl]thiourea MFCD27920531 1-((1S,2S)-2-(3H-Dinaphtho[2,1-c:1',2'-e]azepin-4(5H)-yl)-1,2-diphenylethyl)-3-(3,5-bis(trifluoromethyl)phenyl)thiourea N-[3,5-bis(trifluoroMethyl)phenyl]-N'-[(1S,2S)-2-[(11bR)-3,5-dihydro-4H-dinaphth[2,1-c 1-[(1S,2S)-2-(13-Azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,2-diphenylethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
38
Fraction Csp3
0.13
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
210.31
TPSA
27.3

LogP / Solubility

WLOGP
12.48
MLOGP
11.05
XLogP3
11.6
Consensus LogP
11.71
Log S (ESOL)
-12.54
Class (ESOL)
Insoluble
Log S (Ali)
-14.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.69
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)
1.5

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
7.5

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