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83408-76-8

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Basic Information
CAS No.: 83408-76-8
Name: (Phenylamino)ethanethioic acid S-1H-benzimidazol-2-yl ester
Molecular Structure:
Molecular Structure of 83408-76-8 ((Phenylamino)ethanethioic acid S-1H-benzimidazol-2-yl ester)
Formula: C15H13N3OS
Molecular Weight: 283.354
Synonyms: (Phenylamino)ethanethioic acid S-1H-benzimidazol-2-yl ester;Ethanethioic acid, (phenylamino)-, S-1H-benzimidazol-2-yl ester;S-1H-benzimidazol-2-yl (phenylamino)ethanethioate;BRN 4503461;
Density: 1.36 g/cm3
Boiling Point: 550.4 °C at 760 mmHg
Flash Point: 286.6 °C
PSA: 83.08000
LogP: 3.36670
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  • (PHENYLAMINO)ETHANETHIOIC ACID S-1H-BENZO[D]IMIDAZOL-2-YL ESTER

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    (PHENYLAMINO)ETHANETHIOIC ACID S-1H-BENZO[D]IMIDAZOL-2-YL ESTERAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The Ethanethioic acid, 2-(phenylamino)-, S-1H-benzimidazol-2-yl ester, with the CAS registry number 83408-76-8, is also known as (Phenylamino)ethanethioic acid S-1H-benzimidazol-2-yl ester. This chemical's molecular formula is C15H13N3OS and molecular weight is 283.35. What's more, its IUPAC name is S-(1H-benzimidazol-2-yl) 2-anilinoethanethioate. Its classification code is Drug / Therapeutic Agent.

Physical properties of Ethanethioic acid, 2-(phenylamino)-, S-1H-benzimidazol-2-yl ester are: (1)ACD/LogP: 3.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.29; (4)ACD/LogD (pH 7.4): 3.3; (5)ACD/BCF (pH 5.5): 186.12; (6)ACD/BCF (pH 7.4): 188.78; (7)ACD/KOC (pH 5.5): 1458.27; (8)ACD/KOC (pH 7.4): 1479.07; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 63.43 Å2; (13)Index of Refraction: 1.715; (14)Molar Refractivity: 81.78 cm3; (15)Molar Volume: 208.1 cm3; (16)Polarizability: 32.42×10-24cm3; (17)Surface Tension: 71.4 dyne/cm; (18)Density: 1.36 g/cm3; (19)Flash Point: 286.6 °C; (20)Enthalpy of Vaporization: 83.04 kJ/mol; (21)Boiling Point: 550.4 °C at 760 mmHg; (22)Vapour Pressure: 3.68E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)NCC(=O)SC2=NC3=CC=CC=C3N2
(2)InChI: InChI=1S/C15H13N3OS/c19-14(10-16-11-6-2-1-3-7-11)20-15-17-12-8-4-5-9-13(12)18-15/h1-9,16H,10H2,(H,17,18)
(3)InChIKey: WGXSNKNQNLUQDO-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1gm/kg (1000mg/kg)   Indian Journal of Chemistry, Section B: Organic Chemistry, Including Medicinal Chemistry. Vol. 21, Pg. 379, 1982.