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1-Methyl-1-phenyl-3-benzoylthiourea is an organic compound with the chemical formula C15H14N2OS. It is a derivative of thiourea, featuring a benzoyl group attached to the thiourea moiety, and a phenyl group connected to the methyl group. This white crystalline solid is primarily used as a chemical intermediate in the synthesis of various pharmaceuticals, agrochemicals, and other organic compounds. Due to its reactivity and structural properties, it plays a significant role in the formation of various heterocyclic compounds and has potential applications in the development of new drugs and chemical products.

4949-94-4

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4949-94-4 Usage

Check Digit Verification of cas no

The CAS Registry Mumber 4949-94-4 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 4,9,4 and 9 respectively; the second part has 2 digits, 9 and 4 respectively.
Calculate Digit Verification of CAS Registry Number 4949-94:
(6*4)+(5*9)+(4*4)+(3*9)+(2*9)+(1*4)=134
134 % 10 = 4
So 4949-94-4 is a valid CAS Registry Number.
InChI:InChI=1/C15H14N2OS/c1-17(13-10-6-3-7-11-13)15(19)16-14(18)12-8-4-2-5-9-12/h2-11H,1H3,(H,16,18,19)

4949-94-4SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name N-[methyl(phenyl)carbamothioyl]benzamide

1.2 Other means of identification

Product number -
Other names 3-methyl-3-phenyl-1-benzoylthiourea

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:4949-94-4 SDS

4949-94-4Relevant academic research and scientific papers

Synthesis, structure and spectroscopic properties of cobalt(III) complexes with 1-benzoyl-(3,3-disubstituted)thiourea

Tan, Siew San,Al-Abbasi, Aisha A.,Mohamed Tahir, Mohamed Ibrahim,Kassim, Mohammad B.

, p. 287 - 294 (2014)

Reactions of Co(II) acetate with 1-benzoyl-(3-methyl-3-R)thiourea (R = ethyl, propyl, cyclohexyl and phenyl) and 1-benzoyl-(3-ethyl-3-benzyl)thiourea ligands, herein refer to as 1-benzoyl-(3,3-disubstituted)thiourea, derived from secondary alkyl- and arylamines gave [tris(1-benzoyl-(3,3-disubstituted) thiourea)cobalt(III)] complexes. The neutral cobalt(III) complexes were afforded through a one-pot reaction between a deprotonated 1-benzoyl-(3,3-disubstituted) thiourea ligands with cobalt(II) acetate with a 1:3 ratio in methanol. These complexes were characterized on the basis of elemental analysis, mass spectrometry, magnetic susceptibility measurement, X-ray crystallography and spectroscopic techniques namely infrared, UV-Vis and nuclear magnetic resonance. Based on the magnetic susceptibility and spectroscopic data as well as X-ray crystallographic structure of the octahedron [tris(1-benzoyl-(3-methyl-3-phenyl) thiourea)cobalt(III)] complex, it can be concluded that the ligands behave as bidentate O,S chelate.

Design, synthesis and identification of novel substituted 2-amino thiazole analogues as potential anti-inflammatory agents targeting 5-lipoxygenase

Sinha, Shweta,Doble, Mukesh,Manju

, p. 34 - 50 (2018/09/13)

Human 5-Lipoxygenase (5-LOX) is a key enzyme targeted for asthma and inflammation. Zileuton, the only drug against 5-LOX, was withdrawn from the market due to several problems. In the present study, the performance of rationally designed conjugates of thi

Bis- and tris-chelates of NiII, CuII, CoII and FeIII bound to N,N-dialkyl/alkyl aryl-N′-benzoylthiourea ligands

Mandal, Haridas,Ray, Debashis

, p. 127 - 133 (2014/03/21)

Bis- and tris-chelates (1-5) of Ni(II), Cu(II), Fe(III) and Co(II) with two O,S donor substituted benzoylthiourea based ligands 3,3-diethyl-1- benzoylthiourea (HL1) and 3-methyl-3-phenyl-1-benzoylthiourea (HL2) have been synthesized

Synthesis of a few novel bioactive 2-substituted amino-5-indol-3-oyl-4- phenylthiazoles

Thomas,Reshmy,Ushadevi

, p. 1016 - 1019 (2008/09/19)

The 2-amino-4-arylthiazole motif is an important structural element in a variety of bioactive molecules. The (4+1) thiazole construction strategy adopted involves the synthesis of the [C-N-C-S] precursors, namely 1-aryl-3-(N- phenylbenzimidoyl) thiourea or 1-alkyl-3-(N-phenylbenzimidoyl) thiourea and the preparation of the C5 synthone, the halo acetylhetaroyl derivative. The optimized reaction conditions developed have thus lead to the preparation of five 2-(N-arylamino)-5-(indol-3-oyl)-4-phenylthiazoles and three 2-(N,N-dialkylamino)-5-(indol-3-oyl)-4-phenylthiazoles. The structure of these new compounds were assigned on the basis of elemental analysis, FTIR, 1H NMR and 13C NMR and screened for their antimicrobial activity.

N-H...S hydrogen bonding in N-benzoyl-N'-methyl-N'-phenylthiourea and N-benzoyl-N'-(3,4-dimethylphenyl)thiourea

Shanmuga Sundara Raj,Puviarasan,Velmurugan,Jayanthi,Fun, Hoong-Kun

, p. 1318 - 1320 (2007/10/03)

In the title compounds, C15H14N2OS and C16H16N2OS, the C=S bond distances are 1.670 (2) and 1.667 (2) A, respectively. The molecules are packed in a centrosymmetric manner by forming a two-dimensional array through N-H...S hydrogen bonding.

An efficient synthesis of 1,2,4-oxathiazoles from N-acylthiourea derivatives

Chan, Chung Woo,Ng, Chun Ming Dominic,Ho, Joyce,Tin, Kam Chung

, p. 216 - 219 (2007/10/03)

l,2,4-Oxathiazoles have been synthesized from their precursors, the N-acylthioureas by oxidative cyclization reaction. Ring structure and the charge distribution above the ring have also been studied.

Substituted N-phenylisothioureas: Potent inhibitors of human nitric oxide synthase with neuronal isoform selectivity

Shearer, Barry G.,Lee, Shuliang,Oplinger, Jeffrey A.,Frick, Lloyd W.,Garvey, Edward P.,Furfine, Eric S.

, p. 1901 - 1905 (2007/10/03)

S-Ethyl N-phenylisothiourea (4) has been found to be a potent inhibitor of both the human constitutive and inducible isoforms of nitric oxide synthase. A series of substituted N-phenylisothiourea analogues was synthesized to investigate the structure-activity relationship of this class of inhibitor. Each analogue was evaluated for human isoform selectivity. One analogue, S-ethyl N-[4-(trifluoromethyl)phenyl]isothiourea (39), exhibited 115-fold and 29-fold selectivity for the neuronal isoform versus the inducible and endothelial derived constitutive isoforms, respectively. Studies have shown the substituted N-phenylisothiourea 39 binds competitively with L,-arginine.

SYNTHESIS AND STUDY OF NEW N-BENZOYLTHIOUREA DERIVATIVES

Mukmeneva, N. A.,Khabikher, V. Kh.,Cherkasova, O. A.,Cherezova, E. N.,Tuzova, N. G.

, p. 925 - 927 (2007/10/02)

A series of new derivatives of N-benzoylthiourea were synthesized and characterized, and the kinetics of their reactions with cumene hydroperoxide was studied.

N'-Substituted N-Acyl- and N-Imidoyl-thioureas: Preparation and Conversion of N',N'-Disubstituted Compounds into 2-(N,N-Disubstituted Amino)thiazol-5-yl Ketones

Brindley, Jocelyn C.,Caldwell, Jennifer M.,Meakins, G. Denis,Plackett, Simon J.,Price, Susan J.

, p. 1153 - 1158 (2007/10/02)

Known methods were developed to give convenient general procedures for preparing N-acyl-N'-mono- and -N',N'-disubstituted thioureas from acid chlorides, and related N-imidoyl thioureas from imidoyl chlorides.In the products from three acid chlorides and ammonium thiocyanate the acyl isothiocyanates did not appear to be accompained by the isomeric thiocyanates.Treatment of N-(anilino)benzylidene-N',N'-disubstituted thioures with chloroacetone in the presence of triethylamine leads to 5-acetyl-4-phenyl-2-(N,N-disubstituted amino)thiazoles.In contrast, the corresponding N-benzoyl thioureas form only small amounts of these compounds; the main products are the 5-benzoyl-4-methyl isomers, and this unexpected outcome requires a revision of the literature.It is thought that formation of the 5-benzoyl-4-methylthiazoles involves N-C(4) fission of a cyclic intermediate to give an open-chain intermediate in which nucleophilic attack can occur at either the acetyl or the benzoyl group.One of the latter intermediates was generated directly from 2-acetyl-2-bromoacetophenone and N-methyl-N-phenylthiourea, and found to give the 5-benzoyl-4-methyl- and 5-acetyl-4-phenyl-thiazoles as the major and minor products, respectively.

KINETICS AND MECHANISM OF REARRANGEMENT AND METHANOLYSIS OF ACYLPHENYLTHIOUREAS

Kavalek, Jaromir,Jirman, Josef,Sterba, Vojeslav

, p. 766 - 778 (2007/10/02)

S-Acyl-1-phenylthioureas and their 3-methyl derivatives are rearranged to 1-acyl derivatives of thiourea in methanolic solution.The rearrangement of the 1-acyl-1-phenyl derivative to the thermodynamically more stable 3-acyl derivative is subject to specific base catalysis.The rearrangement of acetyl group is about 2 orders of magnitude slower than that of benzoyl group. 1-Acetyl-1-phenylthiourea undergoes base-catalyzed methanolysis (giving phenylthiourea and methyl acetate) instead of the rearrangement.The methanolysis rates of 1-acyl-3-phenylthioureas and their N-methyl derivatives have been measured.The acetylthioureas react at most 3 x faster than the benzoyl derivatives.The methyl group at the nitrogen adjacent to acyl group accelerates the solvolysis by almost 2 orders of magnitude; the methyl group at the other nitrogen atom retards the solvolysis by almost 1 order of magnitude.Replacement of hydrogen atom by methyl group at the phenyl-substituted nitrogen increases acidity of the phenylacetylthiourea by 2 orders of magnitude.The same replacement at the benzoyl-substituted nitrogen increases the acidity by 3 orders of magnitude, the increase in the case of the acetyl derivative being as large as 4 orders of magnitude.

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