CAS RN: 26377-76-4
2-1H-indol-3-ylisothiourea, monohydroiodide
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250410 | 50mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS26377-76-4
- Purity/Analytical Methods: >99.0%
26377-76-4 / 1H-indol-3-yl carbamimidothioate;hydroiodide
Basic Information
CAS
26377-76-4
Multi CAS
No
Molecular Formula
C9H10IN3S
Molecular Weight
319.170000
Exact Mass
318.964020
SMILES
C1=CC=C2C(=C1)C(=CN2)SC(=N)N.I
InChI
InChI=1S/C9H9N3S.HI/c10-9(11)13-8-5-12-7-4-2-1-3-6(7)8;/h1-5,12H,(H3,10,11);1H
InChIKey
LQKOQCZXEQTTIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
3
Molar refractivity
71.48
TPSA
65.66
LogP / Solubility
WLOGP
2.77
MLOGP
2.45
XLogP3
2.77
Consensus LogP
2.66
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7
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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- CAS RN: 26386-94-7
- Product Code: starshine_CAS26386-94-7
- Purity/Analytical method: >99.0%
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