![CAS 180041-31-0 5-ETHYLSULFANYLMETHYL-[1,3,4]THIADIAZOL-2-YLAMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0337838.gif)
CAS RN: 180041-31-0
5-ETHYLSULFANYLMETHYL-[1,3,4]THIADIAZOL-2-YLAMINE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS180041-31-0
- Purity/Analytical Methods: >99.0%
180041-31-0 / 5-(ethylsulfanylmethyl)-1,3,4-thiadiazol-2-amine
Basic Information
CAS
180041-31-0
Multi CAS
No
Molecular Formula
C5H9N3S2
Molecular Weight
175.300000
Exact Mass
175.023790
SMILES
CCSCC1=NN=C(S1)N
InChI
InChI=1S/C5H9N3S2/c1-2-9-3-4-7-8-5(6)10-4/h2-3H2,1H3,(H2,6,8)
InChIKey
QBAJDWJXIZXHEH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
46.16
TPSA
51.8
LogP / Solubility
WLOGP
1.37
MLOGP
1.21
XLogP3
0.9
Consensus LogP
1.16
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.3
Class (SILICOS-IT)
Moderately 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)
-2.81
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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