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CAS 112006-57-2 2-(benzylthio)-N,N-diMethylnicotinaMide molecular structure lightbox
CAS RN: 112006-57-2

2-(benzylthio)-N,N-diMethylnicotinaMide

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260415 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-012545
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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 112006-57-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

112006-57-2 / 2-benzylsulfanyl-N,N-dimethylpyridine-3-carboxamide

2-(Benzylthio)-N,N-dimethylnicotinamide | 2-benzylsulfanyl-N,N-dimethylpyridine-3-carboxamide | MFCD08316155

Standard CAS: 112006-57-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
112006-57-2
Multi CAS
No
Molecular Formula
C15H16N2OS
Molecular Weight
272.400000
Exact Mass
272.098334
SMILES
CN(C)C(=O)C1=C(N=CC=C1)SCC2=CC=CC=C2
InChI
InChI=1S/C15H16N2OS/c1-17(2)15(18)13-9-6-10-16-14(13)19-11-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3
InChIKey
MPGOCEUHZWEFJX-UHFFFAOYSA-N
Synonyms
2-(Benzylthio)-N,N-dimethylnicotinamide 2-benzylsulfanyl-N,N-dimethylpyridine-3-carboxamide MFCD08316155 2-(BENZYLSULFANYL)-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE 2-benzylsulfanyl-N,N-dimethyl-pyridine-3-carboxamide

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
78.26
TPSA
33.2

LogP / Solubility

WLOGP
3.08
MLOGP
2.72
XLogP3
2.7
Consensus LogP
2.83
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

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

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