Cas no 128344-06-9 (4(1H)-Pyrimidinone,2,3-dihydro-3-methyl-6-phenyl-2-thioxo-)
128344-06-9 structure
Product Name:4(1H)-Pyrimidinone,2,3-dihydro-3-methyl-6-phenyl-2-thioxo-
CAS No:128344-06-9
MF:C11H10N2OS
MW:218.274900913239
CID:135075
Update Time:2024-01-25
4(1H)-Pyrimidinone,2,3-dihydro-3-methyl-6-phenyl-2-thioxo- Chemical and Physical Properties
Names and Identifiers
-
- 4(1H)-Pyrimidinone,2,3-dihydro-3-methyl-6-phenyl-2-thioxo-
- 2,3-dihydro-3-methyl-6-phenyl-2-thioxo-4(1H)-Pyrimidinone
- 3-methyl-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
- 4(1H)-Pyrimidinone, 2,3-dihydro-3-methyl-6-phenyl-2-thioxo-
-
- Inchi： 1S/C11H10N2OS/c1-13-10(14)7-9(12-11(13)15)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,15)
- InChI Key： VFRPINUEYDMPAE-UHFFFAOYSA-N
- SMILES： C1(=S)NC(C2=CC=CC=C2)=CC(=O)N1C
Computed Properties
- Exact Mass: 218.0515
- Monoisotopic Mass: 218.051
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 1
- Complexity: 319
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 64.4A^2
Experimental Properties
- Density: 1.33±0.1 g/cm3(Predicted)
- Boiling Point: 349.9±45.0 °C(Predicted)
- PSA: 32.34
- pka: 9.55±0.40(Predicted)
4(1H)-Pyrimidinone,2,3-dihydro-3-methyl-6-phenyl-2-thioxo- Related Literature
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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