CAS RN: 914347-05-0
4-(2,2-DIMETHYLPROPIONYL)-3-THIOSEMICARBAZIDE
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS914347-05-0
- Purity/Analytical Methods: >99.0%
914347-05-0 / N-(aminocarbamothioyl)-2,2-dimethylpropanamide
Basic Information
CAS
914347-05-0
Multi CAS
No
Molecular Formula
C6H13N3OS
Molecular Weight
175.250000
Exact Mass
175.077933
InChI
InChI=1S/C6H13N3OS/c1-6(2,3)4(10)8-5(11)9-7/h7H2,1-3H3,(H2,8,9,10,11)
InChIKey
SOKSVAKOWUDYET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
47.52
TPSA
67.15
LogP / Solubility
WLOGP
-0.1
MLOGP
-0.09
XLogP3
1
Consensus LogP
0.27
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-0.92
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.71
Class (SILICOS-IT)
Very 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)
-3.86
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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![CAS 914347-48-1 2-[4-(6-AMINO-2-METHYLPYRIMIDIN-4-YL)PIPERAZIN-1-YL]ETHANOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/914347-48-1.gif)