CAS RN: 572889-25-9
(2 3-DIFLUOROPHENYL)THIOUREA 97
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS572889-25-9
- Purity/Analytical Methods: >99.0%
572889-25-9 / (2,4-difluorophenyl)thiourea
Basic Information
CAS
572889-25-9
Multi CAS
Yes
Molecular Formula
C7F2H6N2S
Molecular Weight
188.200000
Exact Mass
188.021976
InChI
InChI=1S/C7H6F2N2S/c8-4-2-1-3-5(6(4)9)11-7(10)12/h1-3H,(H3,10,11,12)
InChIKey
UUQZTECZSCPOLX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
46.77
TPSA
38.05
LogP / Solubility
WLOGP
1.62
MLOGP
1.42
XLogP3
1.4
Consensus LogP
1.48
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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