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CAS 854644-24-9 1-benzyl-3-(biphenyl-4-yl)thiourea molecular structure lightbox
CAS RN: 854644-24-9

1-benzyl-3-(biphenyl-4-yl)thiourea

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251127 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS854644-24-9
  • Purity/Analytical Methods: >99.0%
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854644-24-9 / 1-benzyl-3-(4-phenylphenyl)thiourea

Standard CAS: 854644-24-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
854644-24-9
Multi CAS
No
Molecular Formula
C20H18N2S
Molecular Weight
318.400000
Exact Mass
318.119070
InChI
InChI=1S/C20H18N2S/c23-20(21-15-16-7-3-1-4-8-16)22-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14H,15H2,(H2,21,22,23)
InChIKey
RJOCGEVAWLDEMY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
2
Molar refractivity
101.38
TPSA
24.06

LogP / Solubility

WLOGP
4.84
MLOGP
4.27
XLogP3
4.6
Consensus LogP
4.57
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.23
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
No
Log Kp (skin permeation)
-1.23

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
2.5

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