CAS RN: 458-05-9
1-(3-FLUOROPHENYL)-2-THIOUREA
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS458-05-9
- Purity/Analytical Methods: >99.0%
458-05-9 / (3-fluorophenyl)thiourea
Basic Information
CAS
458-05-9
Multi CAS
Yes
Molecular Formula
C7FH7N2S
Molecular Weight
170.210000
Exact Mass
170.031398
InChI
InChI=1S/C7H7FN2S/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKey
YKOBLHQALWQKTC-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
46.81
TPSA
38.05
LogP / Solubility
WLOGP
1.48
MLOGP
1.3
XLogP3
1.9
Consensus LogP
1.56
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.12
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)
-2.71
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
