CAS RN: 106243-16-7
THIOPERAMIDE MALEATE
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS106243-16-7
- Purity/Analytical Methods: >99.0%
106243-16-7 / N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
Thioperamide | MR-12842 | MR 12842
Basic Information
CAS
106243-16-7
Multi CAS
Yes
Molecular Formula
C15H24N4S
Molecular Weight
292.400000
Exact Mass
292.172168
SMILES
C1CCC(CC1)NC(=S)N2CCC(CC2)C3=CN=CN3
InChI
InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)
InChIKey
QKDDJDBFONZGBW-UHFFFAOYSA-N
Synonyms
Thioperamide
MR-12842
MR 12842
1-Piperidinecarbothioamide, N-cyclohexyl-4-(1H-imidazol-4-yl)-
II4319BWUI
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
84.74
TPSA
43.95
LogP / Solubility
WLOGP
2.8
MLOGP
2.47
XLogP3
2.4
Consensus LogP
2.56
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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