CAS RN: 729-46-4

4,4′-(dithiodicarbonothioyl)dimorpholine

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  • Product code: starshine_CAS729-46-4
  • Purity/Analytical Methods: >99.0%
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729-46-4 / morpholine-4-carbothioylsulfanyl morpholine-4-carbodithioate

Standard CAS: 729-46-4 Multi CAS: No

Basic Information

CAS
729-46-4
Multi CAS
No
Molecular Formula
C10H16N2O2S4
Molecular Weight
324.500000
Exact Mass
324.009462
InChI
InChI=1S/C10H16N2O2S4/c15-9(11-1-5-13-6-2-11)17-18-10(16)12-3-7-14-8-4-12/h1-8H2
InChIKey
KKVYOWPPMNSLCP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
85.16
TPSA
24.94

LogP / Solubility

WLOGP
1.6
MLOGP
1.42
XLogP3
0.9
Consensus LogP
1.31
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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)
-3.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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