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CAS 955399-44-7 1-Piperidinecarbothioamide, 4-(hydroxymethyl)- molecular structure lightbox
CAS RN: 955399-44-7

1-Piperidinecarbothioamide, 4-(hydroxymethyl)-

  • Product code: SSC-210995
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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 955399-44-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

955399-44-7 / 4-(hydroxymethyl)piperidine-1-carbothioamide

Standard CAS: 955399-44-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
955399-44-7
Multi CAS
No
Molecular Formula
C7H14N2OS
Molecular Weight
174.270000
Exact Mass
174.082684
InChI
InChI=1S/C7H14N2OS/c8-7(11)9-3-1-6(5-10)2-4-9/h6,10H,1-5H2,(H2,8,11)
InChIKey
ZMEZQHUXROSKQD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.17
TPSA
49.49

LogP / Solubility

WLOGP
-0.07
MLOGP
-0.06
XLogP3
-0.2
Consensus LogP
-0.11
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.94
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.86
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)
-3.83

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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