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CAS 1124-75-0 2-methylsulfanylpyrimidine-4-carbonitrile molecular structure lightbox
CAS RN: 1124-75-0

2-methylsulfanylpyrimidine-4-carbonitrile

  • Product code: SSC-012846
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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: ＞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 1124-75-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1124-75-0 / 2-methylsulfanylpyrimidine-4-carbonitrile

2-(Methylthio)-4-pyrimidinecarbonitrile | 2-(Methylthio)pyrimidine-4-carbonitrile | 2-methylsulfanylpyrimidine-4-carbonitrile

Standard CAS: 1124-75-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1124-75-0
Multi CAS
No
Molecular Formula
C6H5N3S
Molecular Weight
151.190000
Exact Mass
151.020418
SMILES
CSC1=NC=CC(=N1)C#N
InChI
InChI=1S/C6H5N3S/c1-10-6-8-3-2-5(4-7)9-6/h2-3H,1H3
InChIKey
HOMZHGIUBGGGEL-UHFFFAOYSA-N
Synonyms
2-(Methylthio)-4-pyrimidinecarbonitrile 2-(Methylthio)pyrimidine-4-carbonitrile 2-methylsulfanylpyrimidine-4-carbonitrile 2-(methylsulfanyl)pyrimidine-4-carbonitrile MFCD02683212

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
38.53
TPSA
49.57

LogP / Solubility

WLOGP
1.07
MLOGP
0.94
XLogP3
1.1
Consensus LogP
1.04
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.65
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)
-2.88

Drug-likeness / Medicinal Chemistry

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

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