CAS RN: 790681-60-6
1-BENZYL-5-(4-CHLOROPHENYL)-1H-IMIDAZOLE-2-THIOL
- Product code: SSC-188288
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 | Beijing | Inquiry |
790681-60-6 / 3-benzyl-4-(4-chlorophenyl)-1H-imidazole-2-thione
Basic Information
CAS
790681-60-6
Multi CAS
No
Molecular Formula
C16H13CLN2S
Molecular Weight
300.800000
Exact Mass
300.048797
InChI
InChI=1S/C16H13ClN2S/c17-14-8-6-13(7-9-14)15-10-18-16(20)19(15)11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,20)
InChIKey
VWPLZCGHNRMBIF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
85.61
TPSA
20.72
LogP / Solubility
WLOGP
4.91
MLOGP
4.34
XLogP3
3.7
Consensus LogP
4.32
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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