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CAS 1217436-37-7 N-[(1S,2S)-2-aMino-1,2-diphenylethyl]-N’-[3,5-bis(trifluoroMethyl)phenyl]-Thiourea molecular structure lightbox
CAS RN: 1217436-37-7

N-[(1S,2S)-2-aMino-1,2-diphenylethyl]-N’-[3,5-bis(trifluoroMethyl)phenyl]-Thiourea

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250802 50mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1217436-37-7
  • Purity/Analytical Methods: >99.0%
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1217436-37-7 / 1-[(1S,2S)-2-amino-1,2-diphenylethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea

Standard CAS: 1217436-37-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217436-37-7
Multi CAS
No
Molecular Formula
C23H19F6N3S
Molecular Weight
483.500000
Exact Mass
483.120388
SMILES
C1=CC=C(C=C1)[C@@H]([C@H](C2=CC=CC=C2)NC(=S)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N
InChI
InChI=1S/C23H19F6N3S/c24-22(25,26)16-11-17(23(27,28)29)13-18(12-16)31-21(33)32-20(15-9-5-2-6-10-15)19(30)14-7-3-1-4-8-14/h1-13,19-20H,30H2,(H2,31,32,33)/t19-,20-/m0/s1
InChIKey
IYOXSNQTLZTQFG-PMACEKPBSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
3
Molar refractivity
118.36
TPSA
50.08

LogP / Solubility

WLOGP
6.45
MLOGP
5.71
XLogP3
5.4
Consensus LogP
5.85
Log S (ESOL)
-6.98
Class (ESOL)
Insoluble
Log S (Ali)
-8.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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