CAS RN: 544-47-8
S-(4-CHLOROBENZYL)ISOTHIOURONIUM CHLORIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250330 | 5g / 25g / 100g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS544-47-8
- Purity/Analytical Methods: >99.0%
544-47-8 / (4-chlorophenyl)methyl carbamimidothioate;hydrochloride
Basic Information
CAS
544-47-8
Multi CAS
Yes
Molecular Formula
C8H10CL2N2S
Molecular Weight
237.150000
Exact Mass
235.994175
InChI
InChI=1S/C8H9ClN2S.ClH/c9-7-3-1-6(2-4-7)5-12-8(10)11;/h1-4H,5H2,(H3,10,11);1H
InChIKey
QAVHMIYSTFZJAU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
61.91
TPSA
49.87
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
2.89
Consensus LogP
2.78
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-2.12
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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