![CAS 1088705-53-6 N-[(1R,2R)-2-aMino-1,2-diphenylethyl]-N’-[3,5-bis(trifluoroMethyl)phenyl]-Thiourea molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1088705-53-6.gif)
CAS RN: 1088705-53-6
N-[(1R,2R)-2-aMino-1,2-diphenylethyl]-N’-[3,5-bis(trifluoroMethyl)phenyl]-Thiourea
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS1088705-53-6
- Purity/Analytical Methods: >99.0%
1088705-53-6 / 1-[(1R,2R)-2-amino-1,2-diphenylethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
1-((1R,2R)-2-Amino-1,2-diphenylethyl)-3-(3,5-bis(trifluoromethyl)phenyl)thiourea | N-[(1R,2R)-2-aMino-1,2-diphenylethyl]-N'-[3,5-bis(trifluoroMethyl)phenyl]-Thiourea | MFCD30541721
Basic Information
CAS
1088705-53-6
Multi CAS
Yes
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-/m1/s1
InChIKey
IYOXSNQTLZTQFG-WOJBJXKFSA-N
Synonyms
1-((1R,2R)-2-Amino-1,2-diphenylethyl)-3-(3,5-bis(trifluoromethyl)phenyl)thiourea
N-[(1R,2R)-2-aMino-1,2-diphenylethyl]-N'-[3,5-bis(trifluoroMethyl)phenyl]-Thiourea
MFCD30541721
1-[(1R,2R)-2-amino-1,2-diphenylethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
C23H19F6N3S
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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