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CAS 52057-89-3 5-ISOBUTYL-[1,3,4]THIADIAZOL-2-YLAMINE molecular structure lightbox
CAS RN: 52057-89-3

5-ISOBUTYL-[1,3,4]THIADIAZOL-2-YLAMINE

  • Product code: SSC-159118
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 52057-89-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

52057-89-3 / 5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

Standard CAS: 52057-89-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52057-89-3
Multi CAS
Yes
Molecular Formula
C6H11N3S
Molecular Weight
157.240000
Exact Mass
157.067369
InChI
InChI=1S/C6H11N3S/c1-4(2)3-5-8-9-6(7)10-5/h4H,3H2,1-2H3,(H2,7,9)
InChIKey
GOGZJIYMDRZJII-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
42.86
TPSA
51.8

LogP / Solubility

WLOGP
1.32
MLOGP
1.16
XLogP3
1.6
Consensus LogP
1.36
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-2.74

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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