1-(3-Hydroxypropyl)-3-benzoylthiourea

Base Information

• Chemical Name: 1-(3-Hydroxypropyl)-3-benzoylthiourea
• CAS No.: 29146-65-4
• Molecular Formula: C11H14N2O2S
• Molecular Weight: 238.31
• DSSTox Substance ID: DTXSID901234033
• Mol file: 29146-65-4.mol

Synonyms:1-(3-hydroxypropyl)-3-benzoylthiourea;DTXSID901234033;AKOS003456254;29146-65-4;N-[[(3-Hydroxypropyl)amino]thioxomethyl]benzamide

Chemical Property of 1-(3-Hydroxypropyl)-3-benzoylthiourea

Chemical Property:

• XLogP3: 1.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 238.07759887
• Heavy Atom Count: 16
• Complexity: 240

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)NC(=S)NCCCO

Technology Process of 1-(3-Hydroxypropyl)-3-benzoylthiourea

There total 2 articles about 1-(3-Hydroxypropyl)-3-benzoylthiourea 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: 74.0%

ammonium thiocyanate (1147550-11-5) + benzoyl chloride (98-88-4) + propan-1-ol-3-amine (156-87-6) → N-(3-hydroxypropylcarbamothioyl)benzamide (29146-65-4)

Guidance literature:

ammonium thiocyanate; benzoyl chloride; In acetone; for 0.0833333h; Heating;

propan-1-ol-3-amine; In acetone; for 1h;

DOI:10.1023/A:1011385405611

Reference yield:

sodium thiocyanide (540-72-7) + benzoyl chloride (98-88-4) + propan-1-ol-3-amine (156-87-6) → N-(3-hydroxypropylcarbamothioyl)benzamide (29146-65-4)

Guidance literature:

Multistep reaction; (i), (ii) /BRN= 741855/;

DOI:10.1002/jps.2600591037

Reference yield: 87.0%

N-(3-hydroxypropylcarbamothioyl)benzamide (29146-65-4) → (rac)-N-(1,3-oxazinan-2-ylidene)benzamide (16192-09-9)

Guidance literature:

With hydrogenchloride; chloro-trimethyl-silane; dimethyl sulfoxide; In 1,4-dioxane; dichloromethane; Cooling with ice; Inert atmosphere;

DOI:10.1021/acs.oprd.0c00369

upstream raw materials:

sodium thiocyanide

benzoyl chloride

propan-1-ol-3-amine

ammonium thiocyanate

Downstream raw materials:

(rac)-N-(1,3-oxazinan-2-ylidene)benzamide