![CAS 265980-25-4 2,3-Diphenyl-5-N-methylimino-2H-[1,2,4]thiadiazole Hydrobromide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/265980-25-4.gif)
CAS RN: 265980-25-4
2,3-Diphenyl-5-N-methylimino-2H-[1,2,4]thiadiazole Hydrobromide
- Product code: SSC-124634
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
265980-25-4 / N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
Basic Information
CAS
265980-25-4
Multi CAS
No
Molecular Formula
C15H14BrN3S
Molecular Weight
348.300000
Exact Mass
347.009180
SMILES
CNC1=NC(=[N+](S1)C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
InChI
InChI=1S/C15H13N3S.BrH/c1-16-15-17-14(12-8-4-2-5-9-12)18(19-15)13-10-6-3-7-11-13;/h2-11H,1H3;1H
InChIKey
YJYGOWVFDGULLL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
17
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.63
TPSA
28.8
LogP / Solubility
WLOGP
0.13
MLOGP
0.13
XLogP3
0.13
Consensus LogP
0.13
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-4.75
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
1.5
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