CAS RN: 108923-79-1
U0124
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260416 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS108923-79-1
- Purity/Analytical Methods: >99.0%
108923-79-1 / (2Z,3Z)-2,3-bis[amino(methylsulfanyl)methylidene]butanedinitrile
bis[amino(methylsulfanyl)methylidene]butanedinitrile | 2,3-bis[amino(methylsulfanyl)methylidene]butanedinitrile | 1,4-Diamino-2,3-dicyano-1,4-bis(methylthio)butadiene
Basic Information
CAS
108923-79-1
Multi CAS
Yes
Molecular Formula
C8H10N4S2
Molecular Weight
226.300000
Exact Mass
226.034689
SMILES
CS/C(=C(/C(=C(/SC)\N)/C#N)\C#N)/N
InChI
InChI=1S/C8H10N4S2/c1-13-7(11)5(3-9)6(4-10)8(12)14-2/h11-12H2,1-2H3/b7-5+,8-6+
InChIKey
LBQNBMSPTURKGS-KQQUZDAGSA-N
Synonyms
bis[amino(methylsulfanyl)methylidene]butanedinitrile
2,3-bis[amino(methylsulfanyl)methylidene]butanedinitrile
1,4-Diamino-2,3-dicyano-1,4-bis(methylthio)butadiene
HMS3268M04
2,3-Bis(amino(methylthio)methylene)succinonitrile
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
60.68
TPSA
99.62
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
0.2
Consensus LogP
0.76
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32
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
1.5
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