Name: Timegadine
SKU: 71079-19-1

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Basic Information

Molecular Structure:
CAS No.:	71079-19-1
Name:	Timegadine
Article Data:	2

Formula:	C₂₀H₂₃N₅S
Molecular Weight:	365.502
Synonyms:	Timegadine;
EINECS:	275-184-0
Density:	1.31 g/cm³
Boiling Point:	537.6 °C at 760 mmHg
Flash Point:	278.9 °C
PSA:	90.44000
LogP:	5.48550

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Specification

The Timegadine, with the CAS registry number 71079-19-1 and EINECS registry number 275-184-0, has the systematic name of 2-cyclohexyl-1-(2-methylquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine. And the molecular formula of the chemical is C₂₀H₂₃N₅S.

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.38; (4)ACD/LogD (pH 7.4): 3.8; (5)ACD/BCF (pH 5.5): 10.26; (6)ACD/BCF (pH 7.4): 267.93; (7)ACD/KOC (pH 5.5): 39.28; (8)ACD/KOC (pH 7.4): 1026; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 72.86 Å²; (13)Index of Refraction: 1.701; (14)Molar Refractivity: 107.42 cm³; (15)Molar Volume: 277.5 cm³; (16)Polarizability: 42.58×10^-24cm³; (17)Surface Tension: 52.7 dyne/cm; (18)Density: 1.31 g/cm³; (19)Flash Point: 278.9 °C; (20)Enthalpy of Vaporization: 81.46 kJ/mol; (21)Boiling Point: 537.6 °C at 760 mmHg; (22)Vapour Pressure: 1.25E-11 mmHg at 25°C.

Preparation of Timegadine: This chemical can be prepared by thiazol-2-ylamine and N-(cyclohexylcarbonimidoyl)-2-methylquinolin-4-amine. The reaction will need menstruum toluene. The reaction time is 1 hour with heating, and the yield is about 76%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N(=C(\Nc1nccs1)Nc2c3ccccc3nc(c2)C)\C4CCCCC4
(2)InChI: InChI=1/C20H23N5S/c1-14-13-18(16-9-5-6-10-17(16)22-14)24-19(25-20-21-11-12-26-20)23-15-7-3-2-4-8-15/h5-6,9-13,15H,2-4,7-8H2,1H3,(H2,21,22,23,24,25)
(3)InChIKey: SQVNITZYWXMWOG-UHFFFAOYAG

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	> 1gm/kg (1000mg/kg)		Journal of Medicinal Chemistry. Vol. 23, Pg. 13, 1980.