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CAS 21401-55-8 Pyrrol-2-ylthione molecular structure lightbox
CAS RN: 21401-55-8

Pyrrol-2-ylthione

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251220 10mg / 25mg / 100mg Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: SSC-102602
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g, 25g, 100g
  • Available purity: >97%
  • Inventory rows with stock: 7
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 21401-55-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 2 In Stock Shanghai Inquiry
0.25g >97% 2 In Stock Hong Kong Inquiry
1g >97% 2 In Stock Hong Kong Inquiry
5g >97% 2 In Stock Beijing Inquiry
10g >97% 2 In Stock Shenzhen Inquiry
25g >97% 2 In Stock Beijing Inquiry
100g >97% 2 In Stock Shenzhen Inquiry

21401-55-8 / bis(1H-pyrrol-2-yl)methanethione

Standard CAS: 21401-55-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21401-55-8
Multi CAS
No
Molecular Formula
C9H8N2S
Molecular Weight
176.240000
Exact Mass
176.040819
SMILES
C1=CNC(=C1)C(=S)C2=CC=CN2
InChI
InChI=1S/C9H8N2S/c12-9(7-3-1-5-10-7)8-4-2-6-11-8/h1-6,10-11H
InChIKey
GZKUQYLJLFWZLO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
52.39
TPSA
31.58

LogP / Solubility

WLOGP
2.11
MLOGP
1.85
XLogP3
2.1
Consensus LogP
2.02
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

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

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