1-Butyl-3-phenylthiourea

Base Information

• Chemical Name: 1-Butyl-3-phenylthiourea
• CAS No.: 6336-01-2
• Molecular Formula: C11H16 N2 S
• Molecular Weight: 208.327
• Hs Code.: 2930909090
• European Community (EC) Number: 653-660-2
• NSC Number: 131981,38892
• UNII: QZ32MRM6VU
• DSSTox Substance ID: DTXSID50212752
• Nikkaji Number: J13.456B
• Mol file: 6336-01-2.mol

Synonyms:1-Butyl-3-phenylthiourea;1-Butyl-3-phenyl-2-thiourea;6336-01-2;Urea, 1-butyl-3-phenyl-2-thio-;N-Butyl-phenylthiourea;Thiourea, N-butyl-N'-phenyl-;N-Phenyl-N'-butylthiourea;n-Butyl phenyl thiourea;NSC 38892;U 19440;NSC 131981;BRN 2804326;WLN: SUYM4&MR;N-butyl-N'-phenylthiourea;3-butyl-1-phenylthiourea;3-n-butyl-1-phenylthiourea;SCHEMBL3958934;DTXSID50212752;MXLMUGKRDLWVJZ-UHFFFAOYSA-N;NSC38892;MFCD00022139;NSC-38892;NSC131981;STK070749;AKOS002161462;NSC-131981;LS-159275;CS-0297697;FT-0682152;A917579;U-19440;Z45796178

Chemical Property of 1-Butyl-3-phenylthiourea

Chemical Property:

• Vapor Pressure: 0.00124mmHg at 25°C
• Melting Point: 62-64°C
• Boiling Point: 298.8°C at 760 mmHg
• Flash Point: 134.5°C
• PSA: 56.15000
• Density: 1.103g/cm³
• LogP: 3.23700
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 208.10341969
• Heavy Atom Count: 14
• Complexity: 165

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-Butyl-3-phenyl-2-thiourea 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCNC(=S)NC1=CC=CC=C1

Technology Process of 1-Butyl-3-phenylthiourea

There total 5 articles about 1-Butyl-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: 99.0%

phenyl isothiocyanate (103-72-0) + N-butylamine (109-73-9,85404-21-3) → 3-n-butyl-1-phenylthiourea (6336-01-2)

Guidance literature:

In acetonitrile; at 20 ℃; for 3h;

DOI:10.1002/chem.201102097

Reference yield: 81.0%

N-butyldithiocarbamic acid (18879-99-7) + Phenyl azide (622-37-7) → 3-n-butyl-1-phenylthiourea (6336-01-2)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 6h;

DOI:10.1039/c8ob00239h

Reference yield: 80.0%

N-butylamine (109-73-9,85404-21-3) + N,N-diphenylthiourea (102-08-9) → 3-n-butyl-1-phenylthiourea (6336-01-2)

Guidance literature:

With triethylamine; In acetonitrile; for 2h; Heating;

DOI:10.1016/0040-4039(93)85067-7

upstream raw materials:

phenyl isothiocyanate

N-butylamine

N,N-diphenylthiourea

aniline

Downstream raw materials:

phenyl isothiocyanate

butyl isothiocyanate

{3-Butyl-4-oxo-2-[(E)-phenylimino]-thiazolidin-5-yl}-acetic acid

methyl 2-[1-[3-butyl-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]ethyl]hydrazinecarboxylate

Refernces

• 1、 Mandal, Subhro,Pramanik, Animesh. "Facile synthesis of phthalidyl fused spiro thiohydantoins through silica sulfuric acid induced oxidative rearrangement of ninhydrin adducts of thioureas". . . Retrieved 2019/12/24.
• 2、 Roopesh Kumar,Panduranga, Veladi,Vishwanatha,Shekharappa,Sureshbabu, Vommina V.. "Synthesis of thioureido peptidomimetics employing alkyl azides and dithiocarbamates". . p. 2258 - 2263. Retrieved 2018/04/05.