CAS RN: 109511-58-2
U0126
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260530 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-010901
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
109511-58-2 / (2Z,3Z)-2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile
1,4-Diamino-2,3-dicyano-1,4-bis(2-aminophenylthio)butadiene | RefChem:244353 | 2,3-Bis[amino[(2-aminophenyl)thio]methylene]butanedinitrile
Basic Information
CAS
109511-58-2
Multi CAS
Yes
Molecular Formula
C18H16N6S2
Molecular Weight
380.500000
Exact Mass
380.087787
SMILES
C1=CC=C(C(=C1)N)S/C(=C(/C(=C(/SC2=CC=CC=C2N)\N)/C#N)\C#N)/N
InChI
InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+
InChIKey
DVEXZJFMOKTQEZ-JYFOCSDGSA-N
Synonyms
1,4-Diamino-2,3-dicyano-1,4-bis(2-aminophenylthio)butadiene
RefChem:244353
2,3-Bis[amino[(2-aminophenyl)thio]methylene]butanedinitrile
CBiol_002052
KBioGR_000564
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
4
Molar refractivity
107.08
TPSA
151.66
LogP / Solubility
WLOGP
3.12
MLOGP
2.77
XLogP3
2
Consensus LogP
2.63
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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