N-methyl-2-sulfanylbenzamide
CAS No.：
Cat. No.: SC23450
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Product Name :N-methyl-2-sulfanylbenzamide
Cat. No.: :SC23450
Purity / Specification :—
CAS No. :20054-45-9
MDL No. :MFCD00136334
Molecular Formula :C8H9NOS
LogP :2.10
Molecular Weight :167.23
TPSA :30.1
Category :Building Blocks
HSN Code :—
SMILES Code :CNC(=O)c1ccccc1S
Melting Point :—
InChI Key : :VIFOAZNEQRHREM-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 167.2 Da
LogP ≤ 5✓ 2.10
HBD ≤ 5✓ 2
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i64/100
Moderate — typical building block
Predicted LogP
i2.10log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 30.1Ų · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−
Requires experimental confirmation.
⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.