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CAS 114751-76-7 2-AMINO-5-(4-AMYLPHENYL)-1,3,4-THIADIAZOLE molecular structure lightbox
CAS RN: 114751-76-7

2-AMINO-5-(4-AMYLPHENYL)-1,3,4-THIADIAZOLE

  • Product code: SSC-014481
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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: 5g
  • 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 114751-76-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

114751-76-7 / 5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine

5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine | 5-(4-Pentyl-phenyl)-[1,3,4]thiadiazol-2-ylamine | MFCD00693141

Standard CAS: 114751-76-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114751-76-7
Multi CAS
No
Molecular Formula
C13H17N3S
Molecular Weight
247.360000
Exact Mass
247.114319
SMILES
CCCCCC1=CC=C(C=C1)C2=NN=C(S2)N
InChI
InChI=1S/C13H17N3S/c1-2-3-4-5-10-6-8-11(9-7-10)12-15-16-13(14)17-12/h6-9H,2-5H2,1H3,(H2,14,16)
InChIKey
LWVUAUKYRCXIKQ-UHFFFAOYSA-N
Synonyms
5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine 5-(4-Pentyl-phenyl)-[1,3,4]thiadiazol-2-ylamine MFCD00693141 ZINC02022863 MLS000711858

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.99
TPSA
51.8

LogP / Solubility

WLOGP
3.52
MLOGP
3.1
XLogP3
4.1
Consensus LogP
3.57
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.73

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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