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CAS 206559-47-9 1-(2-BROMO-5-TRIFLUOROMETHYLPHENYL)-2-THIOUREA molecular structure lightbox
CAS RN: 206559-47-9

1-(2-BROMO-5-TRIFLUOROMETHYLPHENYL)-2-THIOUREA

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260117 100mg In stock Shanghai Inquiry
Batchno.20260126 1g In stock Shanghai Inquiry
Batchno.20251024 250mg In stock Shanghai Inquiry
Batchno.20260123 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS206559-47-9
  • Purity/Analytical Methods: >99.0%
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206559-47-9 / [2-bromo-5-(trifluoromethyl)phenyl]thiourea

Standard CAS: 206559-47-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
206559-47-9
Multi CAS
No
Molecular Formula
C8H6BrF3N2S
Molecular Weight
299.110000
Exact Mass
297.938720
SMILES
C1=CC(=C(C=C1C(F)(F)F)NC(=S)N)Br
InChI
InChI=1S/C8H6BrF3N2S/c9-5-2-1-4(8(10,11)12)3-6(5)14-7(13)15/h1-3H,(H3,13,14,15)
InChIKey
GPEJRBGHBHVBON-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
59.55
TPSA
38.05

LogP / Solubility

WLOGP
3.12
MLOGP
2.76
XLogP3
2.9
Consensus LogP
2.93
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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