CAS RN: 21327-14-0
(3-Bromophenyl)thiourea
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-101825
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: 5g
- Available purity: >97%
- 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 |
|---|---|---|---|---|
| 5g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
21327-14-0 / (3-bromophenyl)thiourea
Basic Information
CAS
21327-14-0
Multi CAS
No
Molecular Formula
C7H7BrN2S
Molecular Weight
231.120000
Exact Mass
229.951330
SMILES
C1=CC(=CC(=C1)Br)NC(=S)N
InChI
InChI=1S/C7H7BrN2S/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKey
XBRVSIPVHYWULW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
54.55
TPSA
38.05
LogP / Solubility
WLOGP
2.1
MLOGP
1.86
XLogP3
2.7
Consensus LogP
2.22
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly 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)
-2.64
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
