CAS RN: 149169-34-6
4-(TRIFLUOROMETHOXY)THIOBENZAMIDE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS149169-34-6
- Purity/Analytical Methods: >99.0%
149169-34-6 / 4-(trifluoromethoxy)benzenecarbothioamide
Basic Information
CAS
149169-34-6
Multi CAS
No
Molecular Formula
C8H6F3NOS
Molecular Weight
221.200000
Exact Mass
221.012219
SMILES
C1=CC(=CC=C1C(=S)N)OC(F)(F)F
InChI
InChI=1S/C8H6F3NOS/c9-8(10,11)13-6-3-1-5(2-4-6)7(12)14/h1-4H,(H2,12,14)
InChIKey
GHQSKHMIUWHKHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.01
TPSA
35.25
LogP / Solubility
WLOGP
2.22
MLOGP
1.96
XLogP3
2.8
Consensus LogP
2.33
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
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)
-2.49
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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