Methyl (phenylmethyl)carbamodithioate

Base Information

• Chemical Name: Methyl (phenylmethyl)carbamodithioate
• CAS No.: 6392-77-4
• Molecular Formula: C9H11 N S2
• Molecular Weight: 197.325
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID80213717
• Nikkaji Number: J1.263.961I
• ChEMBL ID: CHEMBL202824
• Mol file: 6392-77-4.mol

Synonyms:6392-77-4;Methyl (phenylmethyl)carbamodithioate;Benzyl-dithiocarbamic acid methyl ester;Benzyldithiocarbamic acid methyl ester;Methyl N-benzyldithiocarbamate;CARBAMIC ACID, BENZYLDITHIO-, METHYL ESTER;Carbamodithioic acid, (phenylmethyl)-, methyl ester;N-benzyl(methylsulfanyl)carbothioamide;Methyl benzylcarbamodithioate;Brassinin derivative, 8;methyl benzyldithiocarbamate;CHEMBL202824;SCHEMBL2794062;BDBM24820;DTXSID80213717;AKOS000269353;LS-48963;FT-0693581

Chemical Property of Methyl (phenylmethyl)carbamodithioate

Chemical Property:

• Vapor Pressure: 0.000611mmHg at 25°C
• Boiling Point: 310.2°C at 760 mmHg
• Flash Point: 141.4°C
• PSA: 69.42000
• Density: 1.184g/cm³
• LogP: 2.81500
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 197.03329170
• Heavy Atom Count: 12
• Complexity: 142

Purity/Quality:

98% ^*data from raw suppliers

BENZYL-DITHIOCARBAMIC ACID METHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC(=S)NCC1=CC=CC=C1

Technology Process of Methyl (phenylmethyl)carbamodithioate

There total 10 articles about Methyl (phenylmethyl)carbamodithioate 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: 98.0%

benzylamine (100-46-9) + 3-methyl-1-(methyldithiocarbonyl)imidazolium iodide → methyl N-(benzyl)carbamodithioate (6392-77-4)

Guidance literature:

In ethanol; for 0.5h; Heating;

DOI:10.1016/S0040-4020(99)01026-1

Reference yield: 91.0%

Benzyl isothiocyanate (622-78-6) + sodium thiomethoxide (5188-07-8) → methyl N-(benzyl)carbamodithioate (6392-77-4)

Guidance literature:

In water; acetone; for 0.166667h; Ambient temperature;

DOI:10.1021/ja00094a021

Reference yield: 74.0%

carbon disulfide (75-15-0,12122-00-8) + benzylamine (100-46-9) + methyl iodide (74-88-4) → methyl N-(benzyl)carbamodithioate (6392-77-4)

Guidance literature:

carbon disulfide; benzylamine; With pyridine; triethylamine; at 0 ℃; for 0.5h;

methyl iodide; With pyridine; at 0 - 20 ℃;

DOI:10.1021/jm0508888

upstream raw materials:

Benzyl isothiocyanate

sodium thiomethoxide

1H-imidazole-1-carbodithioic acid methyl ester

benzylamine

Downstream raw materials:

1-benzyl-1H-tetrazole-5(4H)-thione

3-benzyl-2-thioxo-1,2-dihydro-4(3H)-quinazolinone

C₂₃H₂₁N₅OS

3-benzyl-2-hydrazino-3H-quinazolin-4-one

Refernces

• 1、 Pervez, Humayun,Khan, Nazia,Iqbal, Jamshed,Zaib, Sumera,Yaqub, Muhammad,Tahir, Muhammad Nawaz,Naseer, Muhammad Moazzam. "Synthesis, crystal structure, molecular docking studies and bio-evaluation of some N4-benzyl-substituted isatin-3-thiosemicarbazones as urease and glycation inhibitors". . p. 51 - 58. Retrieved 2018/02/06.
• 2、 Pervez, Humayun,Khan, Nazia,Zaib, Sumera,Yaqub, Muhammad,Naseer, Muhammad Moazzam,Tahir, Muhammad Nawaz,Iqbal, Jamshed. "Synthesis, X-ray molecular structure, biological evaluation and molecular docking studies of some N4-benzyl substituted 5-nitroisatin-3-thiosemicarbazones". . p. 1022 - 1029. Retrieved 2017/02/05.