CAS RN: 3394-08-9
(4-AMINO-PHENYL)-THIOUREA
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS3394-08-9
- Purity/Analytical Methods: >99.0%
3394-08-9 / (4-aminophenyl)thiourea
Basic Information
CAS
3394-08-9
Multi CAS
No
Molecular Formula
C7H9N3S
Molecular Weight
167.230000
Exact Mass
167.051718
InChI
InChI=1S/C7H9N3S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,8H2,(H3,9,10,11)
InChIKey
ZJLRWLYVCHKHMM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
3
Molar refractivity
51.26
TPSA
64.07
LogP / Solubility
WLOGP
0.92
MLOGP
0.81
Consensus LogP
0.58
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
Class (SILICOS-IT)
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)
-3.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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