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CAS 1186602-28-7 (2S)-(-)-2-{[[[3,5-Bis(tifluoromethyl)phenyl]amino]thioxomethyl]amino}-N-(diphenylmethyl)-N,3,3-trimethylbutanamide molecular structure lightbox
CAS RN: 1186602-28-7

(2S)-(-)-2-{[[[3,5-Bis(tifluoromethyl)phenyl]amino]thioxomethyl]amino}-N-(diphenylmethyl)-N,3,3-trimethylbutanamide

Product Availability

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260607 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20260508 1g In stock Shanghai Inquiry
Batchno.20250511 250mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260619 50mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-018541
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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: ≥95%
  • 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 1186602-28-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

1186602-28-7 / (2S)-N-benzhydryl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3,3-trimethylbutanamide

(S)-N-benzhydryl-2-(3-(3,5-bis(trifluoromethyl)phenyl)thioureido)-N,3,3-trimethylbutanamide | (2S)-2-[[[[3,5-Bis(trifluoromethyl)phenyl]amino]thioxomethyl]amino]-N-(diphenylmethyl)-N,3,3-trimethylbutanamide | MFCD18827622

Standard CAS: 1186602-28-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1186602-28-7
Multi CAS
Yes
Molecular Formula
C29H29F6N3OS
Molecular Weight
581.600000
Exact Mass
581.193553
SMILES
CC(C)(C)[C@@H](C(=O)N(C)C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C29H29F6N3OS/c1-27(2,3)24(25(39)38(4)23(18-11-7-5-8-12-18)19-13-9-6-10-14-19)37-26(40)36-22-16-20(28(30,31)32)15-21(17-22)29(33,34)35/h5-17,23-24H,1-4H3,(H2,36,37,40)/t24-/m1/s1
InChIKey
CVRDZXYJAOQFRH-XMMPIXPASA-N
Synonyms
(S)-N-benzhydryl-2-(3-(3,5-bis(trifluoromethyl)phenyl)thioureido)-N,3,3-trimethylbutanamide (2S)-2-[[[[3,5-Bis(trifluoromethyl)phenyl]amino]thioxomethyl]amino]-N-(diphenylmethyl)-N,3,3-trimethylbutanamide MFCD18827622 (2S)-(-)-2-{[[[3,5-Bis(tifluoromethyl)phenyl]amino]thioxomethyl]amino}-N-(diphenylmethyl)-N,3,3-trimethylbutanamide (2S)-N-benzhydryl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3,3-trimethylbutanamide

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
146.54
TPSA
44.37

LogP / Solubility

WLOGP
7.67
MLOGP
6.8
XLogP3
7.8
Consensus LogP
7.42
Log S (ESOL)
-8.22
Class (ESOL)
Insoluble
Log S (Ali)
-9.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.53
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)
-0.82

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
4.5

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