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CAS 15093-42-2 1-(BETA-PHENETHYL)-3-PHENYL-2-THIOUREA molecular structure lightbox
CAS RN: 15093-42-2

1-(BETA-PHENETHYL)-3-PHENYL-2-THIOUREA

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251224 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS15093-42-2
  • Purity/Analytical Methods: >99.0%
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15093-42-2 / 1-phenyl-3-(2-phenylethyl)thiourea

Standard CAS: 15093-42-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15093-42-2
Multi CAS
No
Molecular Formula
C15H16N2S
Molecular Weight
256.400000
Exact Mass
256.103420
SMILES
C1=CC=C(C=C1)CCNC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C15H16N2S/c18-15(17-14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H2,16,17,18)
InChIKey
MQOBLGHESXFRAZ-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
80.81
TPSA
24.06

LogP / Solubility

WLOGP
3.22
MLOGP
2.84
XLogP3
3
Consensus LogP
3.02
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.48
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

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 Irritant Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (97.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H400 (97.4%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, P403+P233, P405, and P501

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