![CAS 206761-90-2 4-[4-(TRIFLUOROMETHYL)PHENYL]-3-THIOSEMICARBAZIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/206761-90-2.gif)
CAS RN: 206761-90-2
4-[4-(TRIFLUOROMETHYL)PHENYL]-3-THIOSEMICARBAZIDE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250829 | 100mg / 250mg / 1g / 10g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS206761-90-2
- Purity/Analytical Methods: >99.0%
206761-90-2 / 1-amino-3-[4-(trifluoromethyl)phenyl]thiourea
Basic Information
CAS
206761-90-2
Multi CAS
No
Molecular Formula
C8H8F3N3S
Molecular Weight
235.230000
Exact Mass
235.039103
SMILES
C1=CC(=CC=C1C(F)(F)F)NC(=S)NN
InChI
InChI=1S/C8H8F3N3S/c9-8(10,11)5-1-3-6(4-2-5)13-7(15)14-12/h1-4H,12H2,(H2,13,14,15)
InChIKey
NWPGZYRPTJGBPI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
3
Molar refractivity
54.99
TPSA
50.08
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
1.7
Consensus LogP
1.74
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately 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)
-2.83
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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- CAS RN: 206768-50-5
- Product Code: starshine_CAS206768-50-5
- Purity/Analytical method: >99.0%
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