2(3H)-Thiazolethione,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-

The Thiothiamine, with CAS registry number 299-35-4, has the systematic name of 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazole-2(3H)-thione. Besides this, it is also called Thiamin thiothiazolone. And the chemical formula of this chemical is C₁₂H₁₆N₄OS₂. The main use of this chemical is for pharmaceutical industry and the intermediate of vitamin B1. What's more, its EINECS is 206-077-9.

Physical properties of Thiothiamine: (1)ACD/LogP: 0.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.19; (4)ACD/LogD (pH 7.4): 0.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.56; (7)ACD/KOC (pH 5.5): 20.6; (8)ACD/KOC (pH 7.4): 47.52; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 98.88 Å²; (13)Index of Refraction: 1.709; (14)Molar Refractivity: 80.95 cm³; (15)Molar Volume: 207.4 cm³; (16)Polarizability: 32.09×10^-24cm³; (17)Surface Tension: 87.5 dyne/cm; (18)Density: 1.42 g/cm³; (19)Flash Point: 262 °C; (20)Enthalpy of Vaporization: 82.15 kJ/mol; (21)Boiling Point: 509.6 °C at 760 mmHg; (22)Vapour Pressure: 3.28E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1S\C(=C(/N1Cc2c(nc(nc2)C)N)C)CCO
(2)InChI: InChI=1/C12H16N4OS2/c1-7-10(3-4-17)19-12(18)16(7)6-9-5-14-8(2)15-11(9)13/h5,17H,3-4,6H2,1-2H3,(H2,13,14,15)
(3)InChIKey: SQOCQQPFEFRKBV-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C12H16N4OS2/c1-7-10(3-4-17)19-12(18)16(7)6-9-5-14-8(2)15-11(9)13/h5,17H,3-4,6H2,1-2H3,(H2,13,14,15)
(5)Std. InChIKey: SQOCQQPFEFRKBV-UHFFFAOYSA-N