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CAS 1416334-72-9 N,N”-[(1S,2S)-1,2-diphenyl-1,2-ethanediyl]bis[N’-[3,5-bis(trifluoroMethyl)phenyl]-Thiourea molecular structure lightbox
CAS RN: 1416334-72-9

N,N”-[(1S,2S)-1,2-diphenyl-1,2-ethanediyl]bis[N’-[3,5-bis(trifluoroMethyl)phenyl]-Thiourea

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260326 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1416334-72-9
  • Purity/Analytical Methods: >99.0%
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1416334-72-9 / 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea

Standard CAS: 1416334-72-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1416334-72-9
Multi CAS
No
Molecular Formula
C32H22F12N4S2
Molecular Weight
754.700000
Exact Mass
754.109427
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)NC(=S)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C32H22F12N4S2/c33-29(34,35)19-11-20(30(36,37)38)14-23(13-19)45-27(49)47-25(17-7-3-1-4-8-17)26(18-9-5-2-6-10-18)48-28(50)46-24-15-21(31(39,40)41)12-22(16-24)32(42,43)44/h1-16,25-26H,(H2,45,47,49)(H2,46,48,50)/t25-,26-/m0/s1
InChIKey
IUKNKFBADHHIQJ-UIOOFZCWSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
24
Fraction Csp3
0.19
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
4
Molar refractivity
169.97
TPSA
48.12

LogP / Solubility

WLOGP
10.52
MLOGP
9.32
XLogP3
9.4
Consensus LogP
9.75
Log S (ESOL)
-11.04
Class (ESOL)
Insoluble
Log S (Ali)
-13.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.13
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)
0.14

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
5.5

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