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CAS 4537-73-9 2-Pyrimidinecarbothioamide (9CI) molecular structure lightbox
CAS RN: 4537-73-9

2-Pyrimidinecarbothioamide (9CI)

  • Product code: SSC-153123
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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: 25g
  • Available purity: ＞97%
  • 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 4537-73-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

4537-73-9 / pyrimidine-2-carbothioamide

Standard CAS: 4537-73-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4537-73-9
Multi CAS
No
Molecular Formula
C5H5N3S
Molecular Weight
139.180000
Exact Mass
139.020418
InChI
InChI=1S/C5H5N3S/c6-4(9)5-7-2-1-3-8-5/h1-3H,(H2,6,9)
InChIKey
QAUHVPUYFSGVME-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.92
TPSA
51.8

LogP / Solubility

WLOGP
0.11
MLOGP
0.09
XLogP3
-0.3
Consensus LogP
-0.03
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-0.78
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)
-3.49

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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