CAS RN: 4498-39-9
4-METHYLTHIAZOLE-2-THIOL
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS4498-39-9
- Purity/Analytical Methods: >99.0%
4498-39-9 / 4-methyl-3H-1,3-thiazole-2-thione
Basic Information
CAS
4498-39-9
Multi CAS
Yes
Molecular Formula
C4H5NS2
Molecular Weight
131.200000
Exact Mass
130.986342
InChI
InChI=1S/C4H5NS2/c1-3-2-7-4(6)5-3/h2H,1H3,(H,5,6)
InChIKey
NLHAIPFBNQZTMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Aromatic heavy atom count
5
Fraction Csp3
0.25
H-bond acceptors
2
H-bond donors
1
Molar refractivity
34.24
TPSA
15.79
LogP / Solubility
WLOGP
2.11
MLOGP
1.85
XLogP3
1.2
Consensus LogP
1.72
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
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)
-2.02
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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