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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1105194-60-2 / 4-methylsulfanyl-1,3-benzothiazol-2-amine
4-(methylthio)-1,3-benzothiazol-2-amine | 4-(methylsulfanyl)-1,3-benzothiazol-2-amine | 4-methylsulfanyl-1,3-benzothiazol-2-amine
Basic Information
CAS
1105194-60-2
Multi CAS
No
Molecular Formula
C8H8N2S2
Molecular Weight
196.300000
Exact Mass
196.012891
SMILES
CSC1=CC=CC2=C1N=C(S2)N
InChI
InChI=1S/C8H8N2S2/c1-11-5-3-2-4-6-7(5)10-8(9)12-6/h2-4H,1H3,(H2,9,10)
InChIKey
BPFNFLNMAZXZRJ-UHFFFAOYSA-N
Synonyms
4-(methylthio)-1,3-benzothiazol-2-amine
4-(methylsulfanyl)-1,3-benzothiazol-2-amine
4-methylsulfanyl-1,3-benzothiazol-2-amine
MFCD11986737
F2146-0099
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.81
TPSA
38.91
LogP / Solubility
WLOGP
2.6
MLOGP
2.29
XLogP3
2.5
Consensus LogP
2.46
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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