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CAS 109532-65-2 2-MERCAPTO-6-OXO-4-(2-THIENYL)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE molecular structure lightbox
CAS RN: 109532-65-2

2-MERCAPTO-6-OXO-4-(2-THIENYL)-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE

  • Product code: SSC-010917
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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 109532-65-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

109532-65-2 / 4-oxo-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

SBB041877 | DTXSID90354923 | RefChem:379957

Standard CAS: 109532-65-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
109532-65-2
Multi CAS
Yes
Molecular Formula
C9H5N3OS2
Molecular Weight
235.300000
Exact Mass
234.987404
SMILES
C1=CSC(=C1)C2=C(C(=O)NC(=S)N2)C#N
InChI
InChI=1S/C9H5N3OS2/c10-4-5-7(6-2-1-3-15-6)11-9(14)12-8(5)13/h1-3H,(H2,11,12,13,14)
InChIKey
GLDIUGAQMAVELC-UHFFFAOYSA-N
Synonyms
SBB041877 DTXSID90354923 RefChem:379957 DTXCID20305983 2-Mercapto-6-oxo-4-(thiophen-2-yl)-1,6-dihydropyrimidine-5-carbonitrile

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
60.28
TPSA
72.44

LogP / Solubility

WLOGP
2.03
MLOGP
1.79
XLogP3
0.9
Consensus LogP
1.57
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

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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