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CAS 140425-65-6 Benzonitrile, 2-[(2-aminophenyl)thio]- molecular structure lightbox
CAS RN: 140425-65-6

Benzonitrile, 2-[(2-aminophenyl)thio]-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260102 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS140425-65-6
  • Purity/Analytical Methods: >99.0%
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140425-65-6 / 2-(2-aminophenyl)sulfanylbenzonitrile

Standard CAS: 140425-65-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
140425-65-6
Multi CAS
No
Molecular Formula
C13H10N2S
Molecular Weight
226.300000
Exact Mass
226.056470
SMILES
C1=CC=C(C(=C1)C#N)SC2=CC=CC=C2N
InChI
InChI=1S/C13H10N2S/c14-9-10-5-1-3-7-12(10)16-13-8-4-2-6-11(13)15/h1-8H,15H2
InChIKey
RROSHIIMNNWHFW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.13
TPSA
49.81

LogP / Solubility

WLOGP
3.29
MLOGP
2.9
XLogP3
3
Consensus LogP
3.06
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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