Cas no 42039-83-8 (4,6(1H,5H)-Pyrimidinedione,dihydro-5-(1-methylpropyl)-2-thioxo-)
42039-83-8 structure
Product Name:4,6(1H,5H)-Pyrimidinedione,dihydro-5-(1-methylpropyl)-2-thioxo-
CAS No:42039-83-8
MF:C8H12N2O2S
MW:200.258080482483
CID:333329
PubChem ID:3542285
Update Time:2025-04-19
4,6(1H,5H)-Pyrimidinedione,dihydro-5-(1-methylpropyl)-2-thioxo- Chemical and Physical Properties
Names and Identifiers
-
- 4,6(1H,5H)-Pyrimidinedione,dihydro-5-(1-methylpropyl)-2-thioxo-
- 5-butan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
- 5-sec-butyl-2-mercaptopyrimidine-4,6-diol
- AC1MSYWI
- NSC26570
- NSC-26570
- 42039-83-8
- (1-methyl-propyl)-2-thio-barbiturate
- DTXSID10393475
-
- Inchi： 1S/C8H12N2O2S/c1-3-4(2)5-6(11)9-8(13)10-7(5)12/h4-5H,3H2,1-2H3,(H2,9,10,11,12,13)
- InChI Key： NPJPORUORPNTHO-UHFFFAOYSA-N
- SMILES： S=C1NC(C(C(N1)=O)C(C)CC)=O
Computed Properties
- Exact Mass: 200.06206
- Monoisotopic Mass: 200.06194880g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 245
- 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: 1.1
- Topological Polar Surface Area: 90.3?2
Experimental Properties
- PSA: 58.2
- LogP: 0.83720
4,6(1H,5H)-Pyrimidinedione,dihydro-5-(1-methylpropyl)-2-thioxo- Related Literature
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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