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1,3,4-Thiadiazole-2,5-diamine

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Name

1,3,4-Thiadiazole-2,5-diamine

EINECS
CAS No. 2937-81-7 Density 1.661 g/cm3
Solubility Melting Point
Formula C2H4N4S Boiling Point 349.2 °C at 760 mmHg
Molecular Weight 116.14 Flash Point 165 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 2937-81-7 (1,3,4-Thiadiazole-2,5-diamine) Hazard Symbols
Synonyms

1,3,4-Thiadiazole,2,5-diamino- (6CI,7CI,8CI);2,5-Diamino-1,3,4-thiadiazole;

 

1,3,4-Thiadiazole-2,5-diamine Specification

The 1,3,4-Thiadiazole-2,5-diamine, with the CAS registry number 2937-81-7, is also known as 2,5-Diamino-1,3,4-thiadiazole. This chemical's molecular formula is C2H4N4S and molecular weight is 116.14. Its classification code is: Drug/Therapeutic Agent.

Physical properties of 1,3,4-Thiadiazole-2,5-diamine are: (1)ACD/LogP: -0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.69; (4)ACD/LogD (pH 7.4): -0.67; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.95; (8)ACD/KOC (pH 7.4): 10.23; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 60.5 Å2; (13)Index of Refraction: 1.778; (14)Molar Refractivity: 29.29 cm3; (15)Molar Volume: 69.9 cm3; (16)Polarizability: 11.6×10-24 cm3; (17)Surface Tension: 117.8 dyne/cm; (18)Density: 1.661 g/cm3; (19)Flash Point: 165 °C; (20)Enthalpy of Vaporization: 59.36 kJ/mol; (21)Boiling Point: 349.2 °C at 760 mmHg; (22)Vapour Pressure: 4.79E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1(=NN=C(S1)N)N
(2)InChI: InChI=1S/C2H4N4S/c3-1-5-6-2(4)7-1/h(H2,3,5)(H2,4,6)
(3)InChIKey: DXVLLEIKCNQUQH-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1240mg/kg (1240mg/kg)   Pharmaceutical Chemistry Journal Vol. 11, Pg. 484, 1977.

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