Cas no 53939-85-8 ( )
structure
Product Name:
CAS No:53939-85-8
MF:C9H14N2OS
MW:198.285260677338
CID:939361
PubChem ID:3278847
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 6-pentyl-2-sulfanylidene-1H-pyrimidin-4-one
- 6-pentyl-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one
- HMS2886L15
- NSC 102025
- DS-005954
- 53939-85-8
- SCHEMBL7161078
- CHEMBL1485639
- SMR000528474
- MLS000737233
- NSC102025
- SCHEMBL8944425
- NSC-102025
- 6-Amyl-2-thiouracil
- DTXSID20390975
- NCIOpen2_001636
-
-
- Inchi： 1S/C9H14N2OS/c1-2-3-4-5-7-6-8(12)11-9(13)10-7/h6H,2-5H2,1H3,(H2,10,11,12,13)
- InChI Key： YUDZFWQDUVWCMU-UHFFFAOYSA-N
- SMILES： S=C1NC(C=C(CCCCC)N1)=O
Computed Properties
- Exact Mass: 198.08300
- Monoisotopic Mass: 198.08268425g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 4
- Complexity: 248
- 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: 1.9
- Topological Polar Surface Area: 73.2?2
Experimental Properties
- PSA: 80.74000
- LogP: 2.16520
Related Literature
-
Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
-
Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
-
Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
-
Qiaoe Wang,Meiling Lian,Xiaowen Zhu,Xu Chen RSC Adv., 2021,11, 192-197
-
Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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