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CAS 13571-44-3 Thiourea, N-[3,5-bis(trifluoromethyl)phenyl]-N’-(phenylmethyl)- molecular structure lightbox
CAS RN: 13571-44-3

Thiourea, N-[3,5-bis(trifluoromethyl)phenyl]-N’-(phenylmethyl)-

Product Availability

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260507 100mg In stock Shenzhen Inquiry
Batchno.20260215 250mg Out of stock Inquiry
Batchno.20250803 50mg In stock Shanghai, Shenzhen Inquiry
Batchno.20250303 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS13571-44-3
  • Purity/Analytical Methods: >99.0%
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13571-44-3 / 1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]thiourea

Standard CAS: 13571-44-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13571-44-3
Multi CAS
No
Molecular Formula
C16H12F6N2S
Molecular Weight
378.300000
Exact Mass
378.062539
SMILES
C1=CC=C(C=C1)CNC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C16H12F6N2S/c17-15(18,19)11-6-12(16(20,21)22)8-13(7-11)24-14(25)23-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,23,24,25)
InChIKey
PIQMVCPITQIXGJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
2
Molar refractivity
85.95
TPSA
24.06

LogP / Solubility

WLOGP
5.21
MLOGP
4.61
XLogP3
4.8
Consensus LogP
4.87
Log S (ESOL)
-5.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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