CAS RN: 53393-11-6
N-BENZYL-N-METHYLTHIOUREA
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS53393-11-6
- Purity/Analytical Methods: >99.0%
53393-11-6 / 1-benzyl-1-methylthiourea
Basic Information
CAS
53393-11-6
Multi CAS
No
Molecular Formula
C9H12N2S
Molecular Weight
180.270000
Exact Mass
180.072120
InChI
InChI=1S/C9H12N2S/c1-11(9(10)12)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,12)
InChIKey
VGECWZHYDMFANY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.69
TPSA
29.26
LogP / Solubility
WLOGP
1.36
MLOGP
1.2
XLogP3
1.2
Consensus LogP
1.25
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
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)
-2.85
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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