CAS RN: 13963-59-2
Iron(III) Diethyldithiocarbamate
Product Availability
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2 package records1 with current stock1 grade group
- Product code: ICTD0489
- Purity/Analytical Methods: >95.0%(T)
13963-59-2 / tris(N,N-diethylcarbamodithioate);iron(3+)
Basic Information
CAS
13963-59-2
Multi CAS
No
Molecular Formula
C15H30FeN3S6
Molecular Weight
500.700000
Exact Mass
500.011336
SMILES
CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Fe+3]
InChI
InChI=1S/3C5H11NS2.Fe/c3*1-3-6(4-2)5(7)8;/h3*3-4H2,1-2H3,(H,7,8);/q;;;+3/p-3
InChIKey
WGPCJVLKOFIRMS-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.8
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
128.65
TPSA
9.72
LogP / Solubility
WLOGP
3.48
MLOGP
3.1
XLogP3
3.48
Consensus LogP
3.35
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.52
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.31
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
2.5
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