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CAS 26084-35-5 1,3-BIS-(1,5-DIMETHYL-3-OXO-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL-4-YL)-THIOUREA molecular structure lightbox
CAS RN: 26084-35-5

1,3-BIS-(1,5-DIMETHYL-3-OXO-2-PHENYL-2,3-DIHYDRO-1H-PYRAZOL-4-YL)-THIOUREA

  • Product code: SSC-122943
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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: ≥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 26084-35-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

26084-35-5 / 1,3-bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea

Standard CAS: 26084-35-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26084-35-5
Multi CAS
No
Molecular Formula
C23H24N6O2S
Molecular Weight
448.500000
Exact Mass
448.168145
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NC3=C(N(N(C3=O)C4=CC=CC=C4)C)C
InChI
InChI=1S/C23H24N6O2S/c1-15-19(21(30)28(26(15)3)17-11-7-5-8-12-17)24-23(32)25-20-16(2)27(4)29(22(20)31)18-13-9-6-10-14-18/h5-14H,1-4H3,(H2,24,25,32)
InChIKey
XNUJOLWSNBYUIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
22
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
131.34
TPSA
77.92

LogP / Solubility

WLOGP
3.09
MLOGP
2.75
XLogP3
3.6
Consensus LogP
3.15
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.26

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
3

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