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CAS 31787-50-5 2-oxopropanethioamide molecular structure lightbox
CAS RN: 31787-50-5

2-oxopropanethioamide

  • Product code: SSC-137231
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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 31787-50-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

31787-50-5 / 2-oxopropanethioamide

Standard CAS: 31787-50-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31787-50-5
Multi CAS
Yes
Molecular Formula
C3H5NOS
Molecular Weight
103.150000
Exact Mass
103.009185
InChI
InChI=1S/C3H5NOS/c1-2(5)3(4)6/h1H3,(H2,4,6)
InChIKey
CUDPUYMADCMXBY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
27.47
TPSA
43.09

LogP / Solubility

WLOGP
-0.14
MLOGP
-0.13
XLogP3
-0.4
Consensus LogP
-0.22
Log S (ESOL)
-0.33
Class (ESOL)
Very soluble
Log S (Ali)
-0.31
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.34
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)
-3.45

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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