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CAS 959979-30-7 (2S)-2-[[[[3,5-Bis(trifluoromethyl)phenyl]amino]thioxomethyl]amino]-N-3,3-trimethyl-N-(phenylmethyl)butanamide molecular structure lightbox
CAS RN: 959979-30-7

(2S)-2-[[[[3,5-Bis(trifluoromethyl)phenyl]amino]thioxomethyl]amino]-N-3,3-trimethyl-N-(phenylmethyl)butanamide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250727 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS959979-30-7
  • Purity/Analytical Methods: >99.0%
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959979-30-7 / (2S)-N-benzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3,3-trimethylbutanamide

Standard CAS: 959979-30-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
959979-30-7
Multi CAS
Yes
Molecular Formula
C23F6H25N3OS
Molecular Weight
505.500000
Exact Mass
505.162253
InChI
InChI=1S/C23H25F6N3OS/c1-21(2,3)18(19(33)32(4)13-14-8-6-5-7-9-14)31-20(34)30-17-11-15(22(24,25)26)10-16(12-17)23(27,28)29/h5-12,18H,13H2,1-4H3,(H2,30,31,34)/t18-/m1/s1
InChIKey
LTFFYVVCUVYZPE-GOSISDBHSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
121.96
TPSA
44.37

LogP / Solubility

WLOGP
6.08
MLOGP
5.39
XLogP3
6.1
Consensus LogP
5.86
Log S (ESOL)
-6.74
Class (ESOL)
Insoluble
Log S (Ali)
-8.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.6
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)
-1.48

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
3

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