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3-(2-Guanidino-thiazol-4-yl-methylthio)-propionitrile

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Name

3-(2-Guanidino-thiazol-4-yl-methylthio)-propionitrile

EINECS 403-710-2
CAS No. 76823-93-3 Density 1.49 g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point 128-132 °C(lit.)
Formula C9H13N5S2 Boiling Point 452.4 °C at 760 mmHg
Molecular Weight 241.341 Flash Point 227.4 °C
Transport Information N/A Appearance N/A
Safety 22-24-37 Risk Codes 22-43
Molecular Structure Molecular Structure of 76823-93-3 (3-(2-Guanidino-thiazol-4-yl-methylthio)-propionitrile) Hazard Symbols HarmfulXn
Synonyms

1-{[(2-cyanoethyl)sulfanyl](1,3-thiazol-4-yl)methyl}guanidine;2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine;2-{[(2-Cyanoethyl)sulfanyl](1,3-thiazol-4-yl)methyl}guanidine;guanidine, N''-[[(2-cyanoethyl)thio]-4-thiazolylmethyl]-;

Article Data 3

3-(2-Guanidino-thiazol-4-yl-methylthio)-propionitrile Specification

with the CAS registry number 76823-93-3 and EINECS registry number 403-710-2, has the systematic name of 1-{[(2-cyanoethyl)sulfanyl](1,3-thiazol-4-yl)methyl}guanidine. It belongs to the following product categories: Building Blocks; Heterocyclic Building Blocks; Thiazoles. And the molecular formula of the chemical is C9H13N5S2.

The characteristics of Guanidine,[4-[[(2-cyanoethyl)thio]methyl]-2-thiazolyl]- (9Cl) are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 5; (9)Polar Surface Area: 152.12 Å2; (10)Index of Refraction: 1.727; (11)Molar Refractivity: 64.33 cm3; (12)Molar Volume: 161.6 cm3; (13)Polarizability: 25.5×10-24cm3; (14)Surface Tension: 70.4 dyne/cm; (15)Density: 1.49 g/cm3; (16)Flash Point: 227.4 °C; (17)Enthalpy of Vaporization: 71.17 kJ/mol; (18)Boiling Point: 452.4 °C at 760 mmHg; (19)Vapour Pressure: 2.24E-08 mmHg at 25°C.  

You should be cautious while dealing with this chemical. It is harmful if swallowed, and may cause sensitization by skin contact. Therefore, you had better take the following instructions: Do not breathe dust, and wear suitable gloves to avoid contacting with skin.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: NC(=N)NC(SCCC#N)c1cscn1
(2)InChI: InChI=1/C8H11N5S2/c9-2-1-3-15-7(13-8(10)11)6-4-14-5-12-6/h4-5,7H,1,3H2,(H4,10,11,13)
(3)InChIKey: IHDQCVOUKVGHBC-UHFFFAOYAX

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