5-Pyrimidinecarbonitrile,1,4-dihydro-6-(methylthio)-4-oxo-2-phenyl- supplier

Name
4-(METHYLTHIO)-6-OXO-2-PHENYL-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE
EINECS
CAS No. 15908-64-2
Article Data11
CAS DataBase
Density 1.3 g/cm³
Solubility
Melting Point
Formula C₁₂H₉N₃OS
Boiling Point
Molecular Weight 243.289
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5-Pyrimidinecarbonitrile,4-hydroxy-6-(methylthio)-2-phenyl- (8CI);4-(Methylsulfanyl)-6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carbonitrile;4-(Methylsulfanyl)-6-oxo-2-phenyl-1,6-dihydro-5-pyrimidinecarbonitrile;
PSA 94.84000
LogP 2.03048

5-Pyrimidinecarbonitrile,1,4-dihydro-6-(methylthio)-4-oxo-2-phenyl- Specification

The 5-Pyrimidinecarbonitrile,1,4-dihydro-6-(methylthio)-4-oxo-2-phenyl-, with the CAS registry number 15908-64-2, is also known as 4-(Methylsulfanyl)-6-oxo-2-phenyl-1,6-dihydro-5-pyrimidinecarbonitrile. This chemical's molecular formula is C₁₂H₉N₃OS and molecular weight is 243.28. What's more, its systematic name is 4-(methylsulfanyl)-6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carbonitrile.

Physical properties of 5-Pyrimidinecarbonitrile,1,4-dihydro-6-(methylthio)-4-oxo-2-phenyl- are: (1)ACD/LogP: 0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.03; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 15.67; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 81.76 Å²; (12)Index of Refraction: 1.667; (13)Molar Refractivity: 69.24 cm³; (14)Molar Volume: 185.9 cm³; (15)Polarizability: 27.45×10^-24cm³; (16)Surface Tension: 53.3 dyne/cm; (17)Density: 1.3 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: N#C\C2=C(/SC)\N=C(\c1ccccc1)NC2=O
(2)InChI: InChI=1S/C12H9N3OS/c1-17-12-9(7-13)11(16)14-10(15-12)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15,16)
(3)InChIKey: OUSBLYHTCSUCNF-UHFFFAOYSA-N

Product Name

4-(METHYLTHIO)-6-OXO-2-PHENYL-1,6-DIHYDROPYRIMIDINE-5-CARBONITRILE

5-Pyrimidinecarbonitrile,1,4-dihydro-6-(methylthio)-4-oxo-2-phenyl- Specification

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