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CAS 25561-81-3 N-[3,4-DIHYDRO-1(2H)-QUINOLINYLCARBOTHIOYL]BENZENECARBOXAMIDE molecular structure lightbox
CAS RN: 25561-81-3

N-[3,4-DIHYDRO-1(2H)-QUINOLINYLCARBOTHIOYL]BENZENECARBOXAMIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260508 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS25561-81-3
  • Purity/Analytical Methods: >99.0%
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25561-81-3 / N-(3,4-dihydro-2H-quinoline-1-carbothioyl)benzamide

Standard CAS: 25561-81-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25561-81-3
Multi CAS
No
Molecular Formula
C17H16N2OS
Molecular Weight
296.400000
Exact Mass
296.098334
SMILES
C1CC2=CC=CC=C2N(C1)C(=S)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H16N2OS/c20-16(14-8-2-1-3-9-14)18-17(21)19-12-6-10-13-7-4-5-11-15(13)19/h1-5,7-9,11H,6,10,12H2,(H,18,20,21)
InChIKey
IHEOHRXLPNPFTP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
88.62
TPSA
32.34

LogP / Solubility

WLOGP
3.15
MLOGP
2.79
XLogP3
3.5
Consensus LogP
3.15
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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