Cas no 42039-81-6 (5-ethyldihydro-2-thioxopyrimidine-4,6(1H,5H)-dione)
42039-81-6 structure
Product Name:5-ethyldihydro-2-thioxopyrimidine-4,6(1H,5H)-dione
CAS No:42039-81-6
MF:C6H8N2O2S
MW:172.204919815063
CID:927704
PubChem ID:1540619
Update Time:2025-04-19
5-ethyldihydro-2-thioxopyrimidine-4,6(1H,5H)-dione Chemical and Physical Properties
Names and Identifiers
-
- 5-ethyldihydro-2-thioxopyrimidine-4,6(1H,5H)-dione
- 5-Ethyldihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione
- 5-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
- 42039-81-6
- 5-Ethyl-2-thiobarbituric acid
- ethyl-2 thiobarbiturate
- UNII-3778W2S49S
- 4,6(1H,5H)-Pyrimidinedione, 5-ethyldihydro-2-thioxo-
- DTXSID0068363
- NS00031091
- EINECS 255-636-3
- SCHEMBL11168067
- 5-ETHYLDIHYDRO-2-THIOXO-4,6(1H,5H)-PYRIMIDINEDIONE (ACI)
- 3778W2S49S
- BARBITURIC ACID, 5-ETHYL-2-THIO-
- BILGEDJBYOAIMI-UHFFFAOYSA-N
-
- Inchi： 1S/C6H8N2O2S/c1-2-3-4(9)7-6(11)8-5(3)10/h3H,2H2,1H3,(H2,7,8,9,10,11)
- InChI Key： BILGEDJBYOAIMI-UHFFFAOYSA-N
- SMILES： S=C1NC(C(C(N1)=O)CC)=O
Computed Properties
- Exact Mass: 172.030648
- Monoisotopic Mass: 172.030648
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 1
- Complexity: 207
- 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: 0.2
- Topological Polar Surface Area: 90.3
Experimental Properties
- Density: 1.37
- Refractive Index: 1.593
5-ethyldihydro-2-thioxopyrimidine-4,6(1H,5H)-dione Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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