Cas no 60722-70-5 ( )
structure
Product Name:
CAS No:60722-70-5
MF:C11H11N3S
MW:217.290140390396
CID:953410
PubChem ID:308583
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 2-benzylsulfanylpyrimidin-4-amine
- 2-[(phenylmethyl)thio]4-pyrimidinamine
- 2-benzylsulfanyl-pyrimidin-4-ylamine
- AC1L7D72
- NSC210406
- SureCN6640402
- 60722-70-5
- NSC-210406
- DTXSID70308929
- SCHEMBL6640402
- CHEMBL3273654
- 2-(Benzylsulfanyl)pyrimidin-4-amine
-
-
- Inchi： 1S/C11H11N3S/c12-10-6-7-13-11(14-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,14)
- InChI Key： JLCHIORNNYBWFD-UHFFFAOYSA-N
- SMILES： S(C1N=CC=C(N)N=1)CC1C=CC=CC=1
Computed Properties
- Exact Mass: 217.06753
- Monoisotopic Mass: 217.06736854g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 183
- 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: 2.2
- Topological Polar Surface Area: 77.1?2
Experimental Properties
- PSA: 51.8
- LogP: 2.93230
Related Literature
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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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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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
-
Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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