CAS RN: 3766-55-0
4-ALLYLTHIOSEMICARBAZIDE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS3766-55-0
- Purity/Analytical Methods: >99.0%
3766-55-0 / 1-amino-3-prop-2-enylthiourea
Basic Information
CAS
3766-55-0
Multi CAS
No
Molecular Formula
C4H9N3S
Molecular Weight
131.200000
Exact Mass
131.051718
InChI
InChI=1S/C4H9N3S/c1-2-3-6-4(8)7-5/h2H,1,3,5H2,(H2,6,7,8)
InChIKey
CZLPCLANGIXFIE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
38.12
TPSA
50.08
LogP / Solubility
WLOGP
-0.49
MLOGP
-0.44
XLogP3
-0.1
Consensus LogP
-0.34
Log S (ESOL)
-0.21
Class (ESOL)
Very soluble
Log S (Ali)
-0.28
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.35
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-3.87
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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