Cas no 65349-39-5 (Benzenecarbothioic acid, S-(4,6-diamino-2-pyrimidinyl) ester)
65349-39-5 structure
Product Name:Benzenecarbothioic acid, S-(4,6-diamino-2-pyrimidinyl) ester
CAS No:65349-39-5
MF:C11H10N4OS
MW:246.288300037384
CID:1685116
PubChem ID:12616764
Update Time:2025-04-21
Benzenecarbothioic acid, S-(4,6-diamino-2-pyrimidinyl) ester Chemical and Physical Properties
Names and Identifiers
-
- Benzenecarbothioic acid, S-(4,6-diamino-2-pyrimidinyl) ester
- S-(4,6-diaminopyrimidin-2-yl) benzenecarbothioate
- 65349-39-5
- 2-benzoylthio-4,6-diaminopyrimidine
- DTXSID50504467
- S-(4,6-diaminopyrimidin-2-yl) benzothioate
-
- Inchi： 1S/C11H10N4OS/c12-8-6-9(13)15-11(14-8)17-10(16)7-4-2-1-3-5-7/h1-6H,(H4,12,13,14,15)
- InChI Key： YXGWWXQRHOMGJB-UHFFFAOYSA-N
- SMILES： S(C1N=C(C=C(N)N=1)N)C(C1C=CC=CC=1)=O
Computed Properties
- Exact Mass: 246.0577
- Monoisotopic Mass: 246.05753213g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 260
- 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: 1.8
- Topological Polar Surface Area: 120?2
Experimental Properties
- PSA: 94.89
Benzenecarbothioic acid, S-(4,6-diamino-2-pyrimidinyl) ester Related Literature
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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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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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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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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