1-(2-Cyanoethyl)-3-phenylthiourea

Base Information

• Chemical Name: 1-(2-Cyanoethyl)-3-phenylthiourea
• CAS No.: 59669-99-7
• Molecular Formula: C₁₀H₁₁N₃S
• Molecular Weight: 205.283
• NSC Number: 49069
• DSSTox Substance ID: DTXSID70394544
• Mol file: 59669-99-7.mol

Synonyms:1-(2-cyanoethyl)-3-phenylthiourea;59669-99-7;NSC49069;DTXSID70394544;NSC-49069;3-(2-CYANOETHYL)-1-PHENYLTHIOUREA

Chemical Property of 1-(2-Cyanoethyl)-3-phenylthiourea

Chemical Property:

• Vapor Pressure: 1.67E-05mmHg at 25°C
• Melting Point: 123-124 °C
• Boiling Point: 364.5°C at 760 mmHg
• PKA: 12.44±0.70(Predicted)
• Flash Point: 174.3°C
• PSA: 79.94000
• Density: 1.239g/cm³
• LogP: 2.35058
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 205.06736854
• Heavy Atom Count: 14
• Complexity: 225

Purity/Quality:

99% ^*data from raw suppliers

1-(2-CYANOETHYL)-3-PHENYL-THIOUREA 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NC(=S)NCCC#N

Technology Process of 1-(2-Cyanoethyl)-3-phenylthiourea

There total 2 articles about 1-(2-Cyanoethyl)-3-phenylthiourea which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

2-cyanoethylamine (151-18-8,60585-38-8) + phenyl isothiocyanate (103-72-0) → 1-(2-cyano-ethyl)-3-phenyl-thiourea (59669-99-7)

Guidance literature:

In benzene;

DOI:10.1139/v62-021

Reference yield:

→ 1-(2-cyano-ethyl)-3-phenyl-thiourea (59669-99-7)

Guidance literature:

/BRN= 3139675/;

DOI:10.1021/ja01525a057

Reference yield:

1-(2-cyano-ethyl)-3-phenyl-thiourea (59669-99-7) → N-Phenyl-N'-(3-chlor-3-imino-propyl)-thioharnstoff

Guidance literature:

With hydrogenchloride; In ethyl acetate;

upstream raw materials:

2-cyanoethylamine

phenyl isothiocyanate

Downstream raw materials:

N-(2-anilino-4H-[1,3]thiazin-6-yl)-acetamide

N-phenylthiocarbamoyl-β-alanine ethyl ester

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