CAS RN: 6336-50-1
6-BENZYL-2-THIOURACIL
Product Availability
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8 package records5 with current stock2 grade groups
- Product code: starshine_CAS6336-50-1
- Purity/Analytical Methods: >99.0%
6336-50-1 / 6-benzyl-2-sulfanylidene-1H-pyrimidin-4-one
Basic Information
CAS
6336-50-1
Multi CAS
Yes
Molecular Formula
C11H10N2OS
Molecular Weight
218.280000
Exact Mass
218.051384
InChI
InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)
InChIKey
PNXBXCRWXNESOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
61.5
TPSA
48.65
LogP / Solubility
WLOGP
2.02
MLOGP
1.78
XLogP3
1.6
Consensus LogP
1.8
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61
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
