Cas no 128465-01-0 (4-Pyrimidinecarbonitrile,hexahydro-2-thioxo-(9CI))
128465-01-0 structure
Product Name:4-Pyrimidinecarbonitrile,hexahydro-2-thioxo-(9CI)
CAS No:128465-01-0
MF:C5H7N3S
MW:141.194178819656
CID:870527
PubChem ID:3598773
Update Time:2025-04-19
4-Pyrimidinecarbonitrile,hexahydro-2-thioxo-(9CI) Chemical and Physical Properties
Names and Identifiers
-
- 4-Pyrimidinecarbonitrile,hexahydro-2-thioxo-(9CI)
- 2-Thioxohexahydro-4-pyrimidinecarbonitrile
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- Inchi： 1S/C5H7N3S/c6-3-4-1-2-7-5(9)8-4/h4H,1-2H2,(H2,7,8,9)
- InChI Key： AEZMRONQBZEENT-UHFFFAOYSA-N
- SMILES： S=C1NCCC(C#N)N1
Computed Properties
- Exact Mass: 141.03621
- Monoisotopic Mass: 141.036
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 9
- Rotatable Bond Count: 0
- Complexity: 168
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -0.1
- Topological Polar Surface Area: 79.9?2
Experimental Properties
- PSA: 47.85
4-Pyrimidinecarbonitrile,hexahydro-2-thioxo-(9CI) Related Literature
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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David White,Sean R. Stowell Biomater. Sci., 2017,5, 463-474
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