Ethanethioic acid, 2-(phenylamino)-, S-1H-benzimidazol-2-yl ester supplier

Name
(Phenylamino)ethanethioic acid S-1H-benzimidazol-2-yl ester
EINECS
CAS No. 83408-76-8
Density 1.36 g/cm³
Solubility
Melting Point
Formula C₁₅H₁₃N₃OS
Boiling Point 550.4 °C at 760 mmHg
Molecular Weight 283.354
Flash Point 286.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 83.08000
LogP 3.36670

Ethanethioic acid, 2-(phenylamino)-, S-1H-benzimidazol-2-yl ester 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.

Product Name

(Phenylamino)ethanethioic acid S-1H-benzimidazol-2-yl ester

Ethanethioic acid, 2-(phenylamino)-, S-1H-benzimidazol-2-yl ester Specification

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