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CAS 949480-57-3 N-[3,5-bis(trifluoroMethyl)phenyl]-N’-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-Thiourea molecular structure lightbox
CAS RN: 949480-57-3

N-[3,5-bis(trifluoroMethyl)phenyl]-N’-[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]-Thiourea

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250127 50mg / 100mg / 1g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS949480-57-3
  • Purity/Analytical Methods: >99.0%
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949480-57-3 / 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea

Standard CAS: 949480-57-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
949480-57-3
Multi CAS
Yes
Molecular Formula
C18F6H14N2OS
Molecular Weight
420.400000
Exact Mass
420.073103
InChI
InChI=1S/C18H14F6N2OS/c19-17(20,21)10-6-11(18(22,23)24)8-12(7-10)25-16(28)26-15-13-4-2-1-3-9(13)5-14(15)27/h1-4,6-8,14-15,27H,5H2,(H2,25,26,28)/t14-,15+/m1/s1
InChIKey
SUSUBFXIXQAEHC-CABCVRRESA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
94.7
TPSA
44.29

LogP / Solubility

WLOGP
4.67
MLOGP
4.14
XLogP3
4.2
Consensus LogP
4.34
Log S (ESOL)
-5.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.51
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)
-1.97

Drug-likeness / Medicinal Chemistry

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

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