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CAS 100987-04-0 2-AMINO-5-(4-TERT-BUTYLPHENYL)-1,3,4-THIADIAZOLE molecular structure lightbox
CAS RN: 100987-04-0

2-AMINO-5-(4-TERT-BUTYLPHENYL)-1,3,4-THIADIAZOLE

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251031 10g In stock Shenzhen Inquiry
Batchno.20251212 1g In stock Shanghai Inquiry
Batchno.20250105 5g In stock Shenzhen Inquiry
  • Product code: SSC-001785
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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 100987-04-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

100987-04-0 / 5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-amine

5-(4-tert-Butylphenyl)-1,3,4-thiadiazol-2-amine | 2-AMINO-5-(4-TERT-BUTYLPHENYL)-1,3,4-THIADIAZOLE | 5-(4-(tert-Butyl)phenyl)-1,3,4-thiadiazol-2-amine

Standard CAS: 100987-04-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100987-04-0
Multi CAS
No
Molecular Formula
C12H15N3S
Molecular Weight
233.330000
Exact Mass
233.098669
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(S2)N
InChI
InChI=1S/C12H15N3S/c1-12(2,3)9-6-4-8(5-7-9)10-14-15-11(13)16-10/h4-7H,1-3H3,(H2,13,15)
InChIKey
WEVOCASZWAUYHD-UHFFFAOYSA-N
Synonyms
5-(4-tert-Butylphenyl)-1,3,4-thiadiazol-2-amine 2-AMINO-5-(4-TERT-BUTYLPHENYL)-1,3,4-THIADIAZOLE 5-(4-(tert-Butyl)phenyl)-1,3,4-thiadiazol-2-amine MFCD00980739 1,3,4-Thiadiazol-2-amine, 5-[4-(1,1-dimethylethyl)phenyl]-

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.46
TPSA
51.8

LogP / Solubility

WLOGP
3.08
MLOGP
2.72
XLogP3
3.4
Consensus LogP
3.07
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly 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)
-1.95

Drug-likeness / Medicinal Chemistry

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

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