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CAS 1415564-70-3 1-(4-cyano-3-(trifluoroMethyl)phenyl)-3-(3-cyano-4-(trifluoroMethyl)phenyl)thiourea molecular structure lightbox
CAS RN: 1415564-70-3

1-(4-cyano-3-(trifluoroMethyl)phenyl)-3-(3-cyano-4-(trifluoroMethyl)phenyl)thiourea

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250717 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1415564-70-3
  • Purity/Analytical Methods: >99.0%
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1415564-70-3 / 1-[3-cyano-4-(trifluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]thiourea

Standard CAS: 1415564-70-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1415564-70-3
Multi CAS
No
Molecular Formula
C17H8F6N4S
Molecular Weight
414.300000
Exact Mass
414.037386
SMILES
C1=CC(=C(C=C1NC(=S)NC2=CC(=C(C=C2)C(F)(F)F)C#N)C(F)(F)F)C#N
InChI
InChI=1S/C17H8F6N4S/c18-16(19,20)13-4-3-11(5-10(13)8-25)26-15(28)27-12-2-1-9(7-24)14(6-12)17(21,22)23/h1-6H,(H2,26,27,28)
InChIKey
WYVFCWJDXATHDB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
92.16
TPSA
71.64

LogP / Solubility

WLOGP
5.28
MLOGP
4.67
XLogP3
4.3
Consensus LogP
4.75
Log S (ESOL)
-5.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.97
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)
-1.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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