CAS RN: 9006-42-2
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS9006-42-2
- Purity/Analytical Methods: >99.0%
9006-42-2 / 2-(dithiocarboxyamino)ethylcarbamodithioic acid
Basic Information
CAS
9006-42-2
Multi CAS
Yes
Molecular Formula
C4H8N2S4
Molecular Weight
212.400000
Exact Mass
211.957033
InChI
InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)
InChIKey
AWYFNIZYMPNGAI-UHFFFAOYSA-N
Physical Properties
Physical Description
Ethylenebisdithiocarbamic acid, salts and esters is a solid. Very unstable material, used as a pesticide and fungicide.
Very unstable solid; [CAMEO]
Appearance
Unstable liquid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
4
Molar refractivity
59.17
TPSA
24.06
LogP / Solubility
WLOGP
0.59
MLOGP
0.53
XLogP3
1.2
Consensus LogP
0.77
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-3.59
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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