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CAS 2302-93-4 Acetophenone thiosemicarbazone molecular structure lightbox
CAS RN: 2302-93-4

Acetophenone thiosemicarbazone

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250112 1g In stock Shanghai Inquiry
Batchno.20260120 250mg In stock Shanghai Inquiry
Batchno.20260329 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS2302-93-4
  • Purity/Analytical Methods: >99.0%
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2302-93-4 / (1-phenylethylideneamino)thiourea

Standard CAS: 2302-93-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2302-93-4
Multi CAS
No
Molecular Formula
C9H11N3S
Molecular Weight
193.270000
Exact Mass
193.067369
SMILES
CC(=NNC(=S)N)C1=CC=CC=C1
InChI
InChI=1S/C9H11N3S/c1-7(11-12-9(10)13)8-5-3-2-4-6-8/h2-6H,1H3,(H3,10,12,13)/b11-7+
InChIKey
JMULZUQMMLAALR-YRNVUSSQSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.57
TPSA
50.41

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
1.4
Consensus LogP
1.24
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

Drug-likeness / Medicinal Chemistry

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

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