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CAS 100953-84-2 1,3-BIS(4-CYANOPHENYL)UREA molecular structure lightbox
CAS RN: 100953-84-2

1,3-BIS(4-CYANOPHENYL)UREA

  • Product code: SSC-001730
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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 100953-84-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

100953-84-2 / 1,3-bis(4-cyanophenyl)urea

1,3-bis(4-cyanophenyl)urea | Urea, N,N'-bis(4-cyanophenyl)- | MFCD00278316

Standard CAS: 100953-84-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100953-84-2
Multi CAS
No
Molecular Formula
C15H10N4O
Molecular Weight
262.270000
Exact Mass
262.085461
SMILES
C1=CC(=CC=C1C#N)NC(=O)NC2=CC=C(C=C2)C#N
InChI
InChI=1S/C15H10N4O/c16-9-11-1-5-13(6-2-11)18-15(20)19-14-7-3-12(10-17)4-8-14/h1-8H,(H2,18,19,20)
InChIKey
XUOGYSFAFGNJST-UHFFFAOYSA-N
Synonyms
1,3-bis(4-cyanophenyl)urea Urea, N,N'-bis(4-cyanophenyl)- MFCD00278316 Oprea1_394821 YSCK0131

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
74.96
TPSA
88.71

LogP / Solubility

WLOGP
3.07
MLOGP
2.71
XLogP3
2.4
Consensus LogP
2.73
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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