3-cyclohexyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one

Base Information

• Chemical Name: 3-cyclohexyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
• CAS No.: 13906-06-4
• Molecular Formula: C14H16N2OS
• Molecular Weight: 260.3546
• NSC Number: 158363
• DSSTox Substance ID: DTXSID20930294
• ChEMBL ID: CHEMBL1358938
• Mol file: 13906-06-4.mol

Synonyms:3-cyclohexyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one;13906-06-4;3-cyclohexyl-2-sulfanylquinazolin-4(3H)-one;3-cyclohexyl-2-sulfanyl-3,4-dihydroquinazolin-4-one;NSC158363;3-cyclohexyl-2-sulfanylidene-1H-quinazolin-4-one;Oprea1_505462;Oprea1_593906;MLS000094916;CHEMBL1358938;SCHEMBL14096376;DTXSID20930294;HMS2275E08;STK347711;STK463827;AKOS000547354;AKOS001051770;NSC-158363;SMR000082851;3-cyclohexyl-2-mercaptoquinazolin-4(3H)-one;EN300-05733;AB00094889-01;SR-01000556676;SR-01000556676-1;Z55663922;3-cyclohexyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone;F0918-6887;3-cyclohexyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

Chemical Property of 3-cyclohexyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one

Chemical Property:

• Vapor Pressure: 7.58E-07mmHg at 25°C
• Boiling Point: 407.4°C at 760 mmHg
• Flash Point: 200.2°C
• Density: 1.29g/cm³
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 260.09833431
• Heavy Atom Count: 18
• Complexity: 352

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)N2C(=O)C3=CC=CC=C3NC2=S

Technology Process of 3-cyclohexyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one

There total 8 articles about 3-cyclohexyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one 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: 72.0%

N-cyclohexyl-N'-(2-carboxyphenyl)thiourea (933773-83-2) → 3-cyclohexyl-2-mercaptoquinazolin-4(3H)-one (13906-06-4)

Guidance literature:

With sodium ethanolate; In ethanol; for 0.5h; Heating;

DOI:10.1080/10426500500366301

Reference yield: 72.0%

cyclohexylamine (108-91-8,157973-60-9) + 2-carbomethoxyaniline (134-20-3) + bis(1H-benzo[d][1,2,3]triazol-1-yl)methanethione (4314-19-6) → 3-Cyclohexyl-4-oxo-2-thioxo-1,2,3,4-tetrahydrochinazolin (13906-06-4)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In dichloromethane; for 3h; Heating;

DOI:10.1007/s00706-007-0747-6

Reference yield: 60.0%

(S,S)-dimethyl trithiocarbonate (2314-48-9) + cyclohexylamine (108-91-8,157973-60-9) + anthranilic acid (118-92-3,159201-01-1,50816-84-7,80206-34-4,104809-47-4) → 3-Cyclohexyl-4-oxo-2-thioxo-1,2,3,4-tetrahydrochinazolin (13906-06-4)

Guidance literature:

at 90 - 100 ℃; for 1h;

DOI:10.1055/s-0032-1316698

upstream raw materials:

cyclohexylamine

2-carbomethoxyaniline

bis(1H-benzo[d][1,2,3]triazol-1-yl)methanethione

(S,S)-dimethyl trithiocarbonate

Downstream raw materials:

2-hydrazino-3-cyclohexylquinazolin-4(3H)-one

C₂₀H₂₆N₂O₃S

4-cyclohexyltetrazolo[1,5-a]quinazolin-5(4H)-one

3-cyclohexyl-2-hydrazono-2,3-dihydroquinazolin-4(1H)-one

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