Cas no 53554-46-4 ((6-heptyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one ))
53554-46-4 structure
Product Name:(6-heptyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one )
CAS No:53554-46-4
MF:C11H18N2OS
MW:226.338421344757
CID:938738
PubChem ID:5175151
Update Time:2025-04-19
(6-heptyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one ) Chemical and Physical Properties
Names and Identifiers
-
- (6-heptyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one )
- 6-heptyl-2-sulfanylidene-1H-pyrimidin-4-one
- 6-Heptyl-2-thiouracil
- 6-heptyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one
- AC1NP8ZC
- CTK1H3205
- NSC363872
- SureCN8944115
- DS-009060
- DTXSID30409168
- 53554-46-4
- SCHEMBL8944115
- NSC-363872
- 6-heptyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one
-
- Inchi： 1S/C11H18N2OS/c1-2-3-4-5-6-7-9-8-10(14)13-11(15)12-9/h8H,2-7H2,1H3,(H2,12,13,14,15)
- InChI Key： MTRAJDWJDQTNEO-UHFFFAOYSA-N
- SMILES： S=C1NC(C=C(CCCCCCC)N1)=O
Computed Properties
- Exact Mass: 226.11414
- Monoisotopic Mass: 226.114
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 6
- Complexity: 274
- 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: 73.2A^2
- XLogP3: 3
Experimental Properties
- Density: 1.11
- Boiling Point: 394.7°C at 760 mmHg
- Flash Point: 192.5°C
- Refractive Index: 1.555
- PSA: 41.13
- LogP: 2.94540
(6-heptyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one ) Related Literature
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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Chen Long,Ying Dai,Jianwei Li,Hao Jin Nanoscale, 2020,12, 21124-21130
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
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