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CAS 1424-14-2 N,N’-DIBENZYLTHIOUREA molecular structure lightbox
CAS RN: 1424-14-2

N,N’-DIBENZYLTHIOUREA

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  • Product code: starshine_CAS1424-14-2
  • Purity/Analytical Methods: >99.0%
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1424-14-2 / 1,3-dibenzylthiourea

Standard CAS: 1424-14-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1424-14-2
Multi CAS
No
Molecular Formula
C15H16N2S
Molecular Weight
256.400000
Exact Mass
256.103420
SMILES
C1=CC=C(C=C1)CNC(=S)NCC2=CC=CC=C2
InChI
InChI=1S/C15H16N2S/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18)
InChIKey
LQZPSWMMTICWHD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
2
Molar refractivity
79.16
TPSA
24.06

LogP / Solubility

WLOGP
2.85
MLOGP
2.52
XLogP3
3
Consensus LogP
2.79
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

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

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (90.7%): Toxic if swallowed [Danger Acute toxicity, oral] H318 (90.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H400 (90.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P316, P305+P354+P338, P317, P321, P330, P391, P405, and P501

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