1,3,4-Thiadiazole-2(3H)-thione,5-[(phenylmethyl)amino]- supplier

Name
5-BENZYLAMINO-[1,3,4]THIADIAZOLE-2-THIOL
EINECS
CAS No. 14731-27-2
Article Data6
CAS DataBase
Density 1.41 g/cm³
Solubility
Melting Point
Formula C₉H₉N₃S₂
Boiling Point 349.5 °C at 760 mmHg
Molecular Weight 223.32
Flash Point 165.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1,3,4-Thiadiazole-2-thiol,5-(benzylamino)- (7CI,8CI);2-Benzylamino-5-mercapto-1,3,4-thiadiazole;5-(Benzylamino)-1,3,4-thiadiazol-2-ylthiol;5-Benzylamino-2-mercapto-1,3,4-thiadiazole;
PSA 104.85000
LogP 2.51190

1,3,4-Thiadiazole-2(3H)-thione,5-[(phenylmethyl)amino]- Specification

The 1,3,4-Thiadiazole-2(3H)-thione,5-[(phenylmethyl)amino]-, with the CAS registry number 14731-27-2, is also known as 2-Benzylamino-5-mercapto-1,3,4-thiadiazole. This chemical's molecular formula is C₉H₉N₃S₂ and molecular weight is 223.32. What's more, its systematic name is 5-(benzylamino)-1,3,4-thiadiazole-2(3H)-thione.

Physical properties of 1,3,4-Thiadiazole-2(3H)-thione,5-[(phenylmethyl)amino]- are: (1)ACD/LogP: 1.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.46; (4)ACD/LogD (pH 7.4): 1.01; (5)ACD/BCF (pH 5.5): 34.64; (6)ACD/BCF (pH 7.4): 1.24; (7)ACD/KOC (pH 5.5): 337.86; (8)ACD/KOC (pH 7.4): 12.05; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 76.23 Å²; (13)Index of Refraction: 1.733; (14)Molar Refractivity: 63.22 cm³; (15)Molar Volume: 157.7 cm³; (16)Polarizability: 25.06×10^-24cm³; (17)Surface Tension: 55 dyne/cm; (18)Density: 1.41 g/cm³; (19)Flash Point: 165.2 °C; (20)Enthalpy of Vaporization: 59.4 kJ/mol; (21)Boiling Point: 349.5 °C at 760 mmHg; (22)Vapour Pressure: 4.68E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1S\C(=N/N1)NCc2ccccc2
(2)InChI: InChI=1S/C9H9N3S2/c13-9-12-11-8(14-9)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)(H,12,13)
(3)InChIKey: QWHHWOMUBFYDRB-UHFFFAOYSA-N

Product Name

5-BENZYLAMINO-[1,3,4]THIADIAZOLE-2-THIOL

1,3,4-Thiadiazole-2(3H)-thione,5-[(phenylmethyl)amino]- Specification

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