Cas no 34618-56-9 (2-thioxo-1,2,3,5,6,7,8,9-octahydro-4H-cyclohepta[d]pyrimidin-4-one)
![2-thioxo-1,2,3,5,6,7,8,9-octahydro-4H-cyclohepta[d]pyrimidin-4-one structure](https://ossimg.kuujia.com/scimg/35000/34618-56-9x500.png)
34618-56-9 structure
Product Name:2-thioxo-1,2,3,5,6,7,8,9-octahydro-4H-cyclohepta[d]pyrimidin-4-one
CAS No:34618-56-9
MF:C9H12N2OS
MW:196.269380569458
CID:1464706
PubChem ID:3032914
Update Time:2025-04-20
2-thioxo-1,2,3,5,6,7,8,9-octahydro-4H-cyclohepta[d]pyrimidin-4-one Chemical and Physical Properties
Names and Identifiers
-
- 2-thioxo-1,2,3,5,6,7,8,9-octahydro-4H-cyclohepta[d]pyrimidin-4-one
- 2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
- AKOS015050772
- 4H-CYCLOHEPTAPYRIMIDIN-4-ONE, 3,5,6,7,8,9-HEXAHYDRO-2-MERCAPTO-
- DTXSID00188190
- 3,5,6,7,8,9-Hexahydro-2-mercapto-4H-cycloheptapyrimidin-4-one
- 34618-56-9
-
- Inchi： 1S/C9H12N2OS/c12-8-6-4-2-1-3-5-7(6)10-9(13)11-8/h1-5H2,(H2,10,11,12,13)
- InChI Key： XEQFFMYQZILAPT-UHFFFAOYSA-N
- SMILES： S=C1NC(C2=C(CCCCC2)N1)=O
Computed Properties
- Exact Mass: 196.06716
- Monoisotopic Mass: 196.06703418g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 0
- Complexity: 296
- 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
- XLogP3: 1.4
- Topological Polar Surface Area: 73.2?2
Experimental Properties
- PSA: 41.13
2-thioxo-1,2,3,5,6,7,8,9-octahydro-4H-cyclohepta[d]pyrimidin-4-one Related Literature
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Christopher B. Rodell,Christopher B. Highley,Minna H. Chen,Neville N. Dusaj,Chao Wang,Lin Han,Jason A. Burdick Soft Matter, 2016,12, 7839-7847
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Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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