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CAS 317319-15-6 3,5-DI(TRIFLUOROMETHYL)BENZENE-1-CARBOTHIOAMIDE molecular structure lightbox
CAS RN: 317319-15-6

3,5-DI(TRIFLUOROMETHYL)BENZENE-1-CARBOTHIOAMIDE

  • Product code: SSC-137149
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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 317319-15-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

317319-15-6 / 3,5-bis(trifluoromethyl)benzenecarbothioamide

Standard CAS: 317319-15-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
317319-15-6
Multi CAS
No
Molecular Formula
C9F6H5NS
Molecular Weight
273.200000
Exact Mass
273.004689
InChI
InChI=1S/C9H5F6NS/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H2,16,17)
InChIKey
OWYYZIVORPIBPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.33
TPSA
26.02

LogP / Solubility

WLOGP
3.36
MLOGP
2.96
XLogP3
3.7
Consensus LogP
3.34
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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