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CAS No.: | 62420-76-2 |
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Name: | 5-phenyl-2-thioxo-4-iMidazolidinone |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C9H8N2OS |
Molecular Weight: | 192.241 |
Synonyms: | 5-Phenyl-2-thiohydantoin; |
Density: | 1.38 g/cm3 |
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The 4-Imidazolidinone,5-phenyl-2-thioxo-, with the CAS registry number of 62420-76-2, is also known as 5-Phenyl-2-thiohydantoin. Its molecular formula is C9H8N2OS and molecular weight is 192.2376. What's more, its systematic name is 5-Phenyl-2-thioxoimidazolidin-4-one.
Physical properties about the 4-Imidazolidinone,5-phenyl-2-thioxo- are: (1)ACD/LogP: 1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.17; (4)ACD/LogD (pH 7.4): 1.12; (5)ACD/BCF (pH 5.5): 4.54; (6)ACD/BCF (pH 7.4): 4.04; (7)ACD/KOC (pH 5.5): 102.72; (8)ACD/KOC (pH 7.4): 91.52; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 55.64 Å2; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 53.1 cm3; (15)Molar Volume: 139.1 cm3; (16)Surface Tension: 68.6 dyne/cm; (17)Density: 1.38 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C2NC(c1ccccc1)C(=O)N2
(2) InChI: InChI=1/C9H8N2OS/c12-8-7(10-9(13)11-8)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12,13)
(3) InChIKey: CCYQZZAKDLYLFP-UHFFFAOYAK