CAS RN: 25660-70-2
2-AMINO-5-ETHYLTHIO-1,3,4-THIADIAZOLE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS25660-70-2
- Purity/Analytical Methods: >99.0%
25660-70-2 / 5-ethylsulfanyl-1,3,4-thiadiazol-2-amine
Basic Information
CAS
25660-70-2
Multi CAS
No
Molecular Formula
C4H7N3S2
Molecular Weight
161.300000
Exact Mass
161.008140
SMILES
CCSC1=NN=C(S1)N
InChI
InChI=1S/C4H7N3S2/c1-2-8-4-7-6-3(5)9-4/h2H2,1H3,(H2,5,6)
InChIKey
VWRHSNKTSSIMGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
40.72
TPSA
51.8
LogP / Solubility
WLOGP
1.23
MLOGP
1.08
XLogP3
1.2
Consensus LogP
1.17
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
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)
-2.83
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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