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17989-89-8

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Basic Information
CAS No.: 17989-89-8
Name: 2,5-DIAMINO-3,4-DICYANOTHIOPHENE
Article Data: 7
Molecular Structure:
Molecular Structure of 17989-89-8 (2,5-DIAMINO-3,4-DICYANOTHIOPHENE)
Formula: C6H4N4S
Molecular Weight: 164.191
Synonyms: 2,5-Diamino-3,4-dicyanothiophene;2,5-Diamino-3,4-thiophenedicarbonitrile;NSC 409127;
Density: 1.53 g/cm3
Boiling Point: 558.3 °C at 760 mmHg
Flash Point: 291.5 °C
PSA: 127.86000
LogP: 1.81826
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Specification

The 3,4-Thiophenedicarbonitrile,2,5-diamino-, with the CAS registry number 17989-89-8, is also known as 2,5-Diamino-3,4-thiophenedicarbonitrile. This chemical's molecular formula is C6H4N4S and molecular weight is 164.02. What's more, both its IUPAC name and systematic name are the same which is called 2,5-Diaminothiophene-3,4-dicarbonitrile.

Physical properties about 3,4-Thiophenedicarbonitrile,2,5-diamino- are: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.68; (5)ACD/BCF (pH 5.5): 11.13; (6)ACD/BCF (pH 7.4): 11.13; (7)ACD/KOC (pH 5.5): 195.28; (8)ACD/KOC (pH 7.4): 195.28; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 82.3 Å2; (13)Index of Refraction: 1.699; (14) Molar Refractivity: 41.26 cm3 ; (15)Molar Volume: 106.8 cm3; (16)Surface Tension: 104.2 dyne/cm; (17)Density: 1.53 g/cm3; (18)Flash Point: 291.5 °C; (19)Enthalpy of Vaporization: 84.04 kJ/mol; (20)Boiling Point: 558.3 °C at 760 mmHg; (21)Vapour Pressure: 1.68E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1c(C#N)c(sc1N)N
(2) InChI: InChI=1S/C6H4N4S/c7-1-3-4(2-8)6(10)11-5(3)9/h9-10H2
(3) InChIKey: TXCXJWUMYTXWMR-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03074,