Name: 1,3-Diethyl-2-thiobarbituric acid
SKU: 5217-47-0

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Basic Information

Molecular Structure:
CAS No.:	5217-47-0
Name:	1,3-Diethyl-2-thiobarbituric acid
Article Data:	10

Formula:	C₈H₁₂N₂O₂S
Molecular Weight:	200.261
Synonyms:	Barbituricacid, 1,3-diethyl-2-thio- (6CI,7CI,8CI);1,3-Diethyl-2-thiobarbituric acid;1,3-Diethylthiobarbituric acid;N,N'-Diethyl-2-thiobarbituric acid;N,N'-Diethylthiobarbituric acid;NSC 158284;
EINECS:	226-010-7
Density:	1.29g/cm³
Melting Point:	109-112 °C(lit.)
Boiling Point:	273.4 °C at 760 mmHg
Flash Point:	119.2 °C
Appearance:	off-white powder
Hazard Symbols:	T
Risk Codes:	25-43
Safety:	24/25-22
PSA:	72.71000
LogP:	0.24780

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Specification

The 1,3-Diethyl-2-thiobarbituric acid is an organic compound with the formula C₈H₁₂N₂O₂S. The IUPAC name of this chemical is 1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione. With the CAS registry number 5217-47-0, it is also named as 4,6(1H,5H)-pyrimidinedione, 1,3-diethyldihydro-2-thioxo-. The product's categories are Building Blocks; Heterocyclic Building Blocks; Pyrimidines. Besides, it is an off-white powder, which should be stored in a dark, cool, dry place. When you are using it, do not breathe dust and avoid contact with skin and eyes.

Physical properties about 1,3-Diethyl-2-thiobarbituric acid are: (1)ACD/LogP: -0.55; (2)ACD/LogD (pH 5.5): -0.86; (3)ACD/LogD (pH 7.4): -2.37; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 5.85; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 72.71Å²; (11)Index of Refraction: 1.587; (12)Molar Refractivity: 52.14 cm³; (13)Molar Volume: 155 cm³; (14)Polarizability: 20.67×10^-24cm³; (15)Surface Tension: 59.3 dyne/cm; (16)Density: 1.29 g/cm³; (17)Flash Point: 119.2 °C; (18)Enthalpy of Vaporization: 51.17 kJ/mol; (19)Boiling Point: 273.4 °C at 760 mmHg; (20)Vapour Pressure: 0.00574 mmHg at 25°C.

Uses of 1,3-Diethyl-2-thiobarbituric acid: it can be used to produce 1,3-diethyl-5-(4-dimethylamino-benzylidene)-2-thio-barbituric acid. It will need reagent ethanol and piperidine.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1N(C(=O)CC(=O)N1CC)CC
(2)InChI: InChI=1/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3
(3)InChIKey: SHBTUGJAKBRBBJ-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3
(5)Std. InChIKey: SHBTUGJAKBRBBJ-UHFFFAOYSA-N