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Basic Information
CAS No.: 73236-43-8
Name: 5-(2-PPROPENYLTHIO)-2,4(1H,3H)-PYRIMIDINEDIONE
Molecular Structure:
Molecular Structure of 73236-43-8 (5-(2-PPROPENYLTHIO)-2,4(1H,3H)-PYRIMIDINEDIONE)
Formula: C7H8N2O2S
Molecular Weight: 184.21562
Synonyms: 2,4(1H,3H)-Pyrimidinedione,5-(2-propenylthio)- (9CI);
Density: 1.33 g/cm3
PSA: 91.02000
LogP: 0.34130
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Specification

The 2,4(1H,3H)-Pyrimidinedione,5-(2-propen-1-ylthio)-, with the CAS registry number 73236-43-8, is also known as 5-(2-Propen-1-ylthio)-2,4(1H,3H)-pyrimidinedione. This chemical's molecular formula is C7H8N2O2S and molecular weight is 184.2156. Its systematic name is called 5-(prop-2-en-1-ylsulfanyl)pyrimidine-2,4(1H,3H)-dione.

Physical properties of 2,4(1H,3H)-Pyrimidinedione,5-(2-propen-1-ylthio)-: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.77; (4)ACD/LogD (pH 7.4): 0.68; (5)ACD/BCF (pH 5.5): 2.25; (6)ACD/BCF (pH 7.4): 1.83; (7)ACD/KOC (pH 5.5): 62.07; (8)ACD/KOC (pH 7.4): 50.46; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.601; (13)Molar Refractivity: 47.41 cm3; (14)Molar Volume: 138.2 cm3; (15)Surface Tension: 52.9 dyne/cm; (16)Density: 1.33 g/cm3.

Preparation of 2,4(1H,3H)-Pyrimidinedione,5-(2-propen-1-ylthio)-: this chemical can be prepared by 5-mercapto-1H-pyrimidine-2,4-dione and 3-bromo-propene. This reaction will need reagent sodium and solvent methanol. The yield is about 81%.

2,4(1H,3H)-Pyrimidinedione,5-(2-propen-1-ylthio)- can be prepared by 5-mercapto-1H-pyrimidine-2,4-dione and 3-bromo-propene

Uses of 2,4(1H,3H)-Pyrimidinedione,5-(2-propen-1-ylthio)-: it can be used to produce 5-propenylsulfanyl-1H-pyrimidine-2,4-dione by heating. This reaction will need reagent Claisen's alkali with reaction time of 24 hours. The yield is about 62%.

2,4(1H,3H)-Pyrimidinedione,5-(2-propen-1-ylthio)- can be used to produce 5-propenylsulfanyl-1H-pyrimidine-2,4-dione by heating

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1NC(=O)N\C=C1\SCC=C
(2)InChI: InChI=1/C7H8N2O2S/c1-2-3-12-5-4-8-7(11)9-6(5)10/h2,4H,1,3H2,(H2,8,9,10,11)
(3)InChIKey: UZLIQOSLBYYUFN-UHFFFAOYAV