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CAS 40398-36-5 PYRROLIDINE-1-CARBOTHIOAMIDE molecular structure lightbox
CAS RN: 40398-36-5

PYRROLIDINE-1-CARBOTHIOAMIDE

  • Product code: SSC-148558
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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 40398-36-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

40398-36-5 / pyrrolidine-1-carbothioamide

Standard CAS: 40398-36-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40398-36-5
Multi CAS
No
Molecular Formula
C5H10N2S
Molecular Weight
130.210000
Exact Mass
130.056470
InChI
InChI=1S/C5H10N2S/c6-5(8)7-3-1-2-4-7/h1-4H2,(H2,6,8)
InChIKey
DJQOGYTZMZEXJN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.8
H-bond acceptors
1
H-bond donors
1
Molar refractivity
37.59
TPSA
29.26

LogP / Solubility

WLOGP
0.33
MLOGP
0.28
XLogP3
0.4
Consensus LogP
0.34
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-0.86
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.78
Class (SILICOS-IT)
Very 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)
-3.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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