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CAS 19553-02-7 1-Piperazinecarboxylic acid, 4-(aminothioxomethyl)-, ethyl ester molecular structure lightbox
CAS RN: 19553-02-7

1-Piperazinecarboxylic acid, 4-(aminothioxomethyl)-, ethyl ester

  • Product code: SSC-092216
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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 19553-02-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

19553-02-7 / ethyl 4-carbamothioylpiperazine-1-carboxylate

Standard CAS: 19553-02-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19553-02-7
Multi CAS
No
Molecular Formula
C8H15N3O2S
Molecular Weight
217.290000
Exact Mass
217.088498
SMILES
CCOC(=O)N1CCN(CC1)C(=S)N
InChI
InChI=1S/C8H15N3O2S/c1-2-13-8(12)11-5-3-10(4-6-11)7(9)14/h2-6H2,1H3,(H2,9,14)
InChIKey
SSNMQYMVJCCSHM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.95
TPSA
58.8

LogP / Solubility

MLOGP
0.01
XLogP3
-0.2
Consensus LogP
-0.06
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.2
Class (SILICOS-IT)
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)
-4.04

Drug-likeness / Medicinal Chemistry

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

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