CAS RN: 851398-39-5
1-(2,5-DIMETHYLPHENYL)-1H-IMIDAZOLE-2-THIOL
- Product code: SSC-193295
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
851398-39-5 / 3-(2,5-dimethylphenyl)-1H-imidazole-2-thione
Basic Information
CAS
851398-39-5
Multi CAS
No
Molecular Formula
C11H12N2S
Molecular Weight
204.290000
Exact Mass
204.072120
InChI
InChI=1S/C11H12N2S/c1-8-3-4-9(2)10(7-8)13-6-5-12-11(13)14/h3-7H,1-2H3,(H,12,14)
InChIKey
AKFNXHZRTBBELN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.43
TPSA
20.72
LogP / Solubility
WLOGP
3.15
MLOGP
2.77
XLogP3
2.2
Consensus LogP
2.71
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly 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)
-1.73
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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