CAS RN: 21494-64-4
3-butyl-2-thioxothiazolidin-4-one
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS21494-64-4
- Purity/Analytical Methods: >99.0%
21494-64-4 / 3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
Basic Information
CAS
21494-64-4
Multi CAS
No
Molecular Formula
C7H11NOS2
Molecular Weight
189.300000
Exact Mass
189.028206
SMILES
CCCCN1C(=O)CSC1=S
InChI
InChI=1S/C7H11NOS2/c1-2-3-4-8-6(9)5-11-7(8)10/h2-5H2,1H3
InChIKey
UTUUGODMVOQPEQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
51.68
TPSA
20.31
LogP / Solubility
WLOGP
1.65
MLOGP
1.45
XLogP3
2.1
Consensus LogP
1.73
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-2.71
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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