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CAS 473706-91-1 1-Pyrrolidinecarbothioamide, 3-(dimethylamino)- molecular structure lightbox
CAS RN: 473706-91-1

1-Pyrrolidinecarbothioamide, 3-(dimethylamino)-

  • Product code: SSC-154282
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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 473706-91-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

473706-91-1 / 3-(dimethylamino)pyrrolidine-1-carbothioamide

Standard CAS: 473706-91-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
473706-91-1
Multi CAS
No
Molecular Formula
C7H15N3S
Molecular Weight
173.280000
Exact Mass
173.098669
InChI
InChI=1S/C7H15N3S/c1-9(2)6-3-4-10(5-6)7(8)11/h6H,3-5H2,1-2H3,(H2,8,11)
InChIKey
RKANZVPXFYNLBS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.45
TPSA
32.5

LogP / Solubility

WLOGP
-0.13
MLOGP
-0.12
Consensus LogP
-0.08
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-0.88
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.8
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)
-3.87

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
2

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