CAS RN: 852217-72-2
1-(3-CHLORO-2-METHYLPHENYL)-5-PHENYL-1H-IMIDAZOLE-2-THIOL
- Product code: SSC-193481
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 |
852217-72-2 / 3-(3-chloro-2-methylphenyl)-4-phenyl-1H-imidazole-2-thione
Basic Information
CAS
852217-72-2
Multi CAS
No
Molecular Formula
C16H13CLN2S
Molecular Weight
300.800000
Exact Mass
300.048797
InChI
InChI=1S/C16H13ClN2S/c1-11-13(17)8-5-9-14(11)19-15(10-18-16(19)20)12-6-3-2-4-7-12/h2-10H,1H3,(H,18,20)
InChIKey
AFAPJUHXGVGSLW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
86.14
TPSA
20.72
LogP / Solubility
WLOGP
5.16
MLOGP
4.56
XLogP3
4.1
Consensus LogP
4.61
Log S (ESOL)
-5.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
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)
-0.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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