3-Hydroxythiobenzamide

Base Information

• Chemical Name: 3-Hydroxythiobenzamide
• CAS No.: 104317-54-6
• Molecular Formula: C7H7 N O S
• Molecular Weight: 153.205
• Hs Code.: 2930909090
• European Community (EC) Number: 674-704-7
• NSC Number: 602738
• DSSTox Substance ID: DTXSID10374749
• Mol file: 104317-54-6.mol

Synonyms:3-Hydroxythiobenzamide;104317-54-6;3-hydroxybenzenecarbothioamide;3-Hydroxybenzothioamide;3-hydroxybenzene-1-carbothioamide;3-hydroxy-thiobenzamide;NSC602738;3-oxidanylbenzenecarbothioamide;SCHEMBL202857;3 -Hydroxybenzenecarbothioamide;DTXSID10374749;IDIHGRWUQGTNKS-UHFFFAOYSA-N;MFCD04973331;AKOS009253001;NSC-602738;SB76138;AS-44311;CS-0216177;FT-0642566;EN300-35802;A800953;J-001147

Chemical Property of 3-Hydroxythiobenzamide

Chemical Property:

• Vapor Pressure: 5.91E-05mmHg at 25°C
• Refractive Index: 1.701
• Boiling Point: 336°C at 760 mmHg
• PKA: 9.30±0.10(Predicted)
• Flash Point: 157°C
• PSA: 78.34000
• Density: 1.338g/cm³
• LogP: 1.72670
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 153.02483502
• Heavy Atom Count: 10
• Complexity: 138

Purity/Quality:

98%min ^*data from raw suppliers

3-Hydroxybenzene-1-carbothioamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22-36/37/38:
• Hazard Codes: R20/21/22-36/37/38:
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)O)C(=S)N
• Uses: 3-Hydroxybenzene-1-carbothioamide was used as a reactant or reagent in the preparation of bis(Hydroxyphenyl)-substituted Azoles, Thiophenes, Benzenes, and Aza-benzenes as nonsteroidal inhibitors of 17β-Hydroxysteroid Dehydrogenase Type 1 (17β-HSD1).

Technology Process of 3-Hydroxythiobenzamide

There total 3 articles about 3-Hydroxythiobenzamide 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: 57.0%

m-cyanophenol (873-62-1) → 3-hydroxybenzenecarbothioamide (104317-54-6)

Guidance literature:

With O,O-Diethyl hydrogen phosphorodithioate; In water; at 80 ℃; for 36h;

Reference yield: 47.0%

3-hydroxybenzamide (618-49-5) → 3-hydroxybenzenecarbothioamide (104317-54-6)

Guidance literature:

With Lawessons reagent; In tetrahydrofuran; at 20 ℃; for 3h; Inert atmosphere;

DOI:10.1002/ardp.202100259

Reference yield:

→ 3-hydroxybenzenecarbothioamide (104317-54-6)

Guidance literature:

upstream raw materials:

m-cyanophenol

3-hydroxybenzamide

Downstream raw materials:

<2-(3-hydroxyphenyl)-4-thiazolyl>acetic acid ethyl ester

3-[3-(4-methoxyphenyl)-[1,2,4]-thiadiazol-5-yl]phenol

3,3'-(1,2,4-thiadiazole-3,5-diyl)diphenol

(6R,7R)-3-acetyloxymethyl-7-<2-(3-hydroxyphenyl)-4-thiazolyl>acetylamino-8-oxo-5-thia-1-azabicyclo<4.2.0>oct-2-ene-2-carboxylic acid diphenylmethyl ester

Refernces

• 1、 -. "17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1 INHIBITORS FOR THE TREATMENT OF HORMONE-RELATED DISEASES". Page/Page column 30. . Retrieved 2011/04/14.
• 2、 Walczynski,Timmerman,Zuiderveld,Zhang,Glinka. "Histamine H1 receptor ligands. Part I. Novel thiazol-4-ylethanamine derivatives: Synthesis and in vitro pharmacology". . p. 533 - 541. Retrieved 2007/10/03.