Cas no 22213-25-8 (Pseudourea,2-(2,4-dimethylbenzyl)-2-thio-, monohydrochloride (8CI))
22213-25-8 structure
Product Name:Pseudourea,2-(2,4-dimethylbenzyl)-2-thio-, monohydrochloride (8CI)
CAS No:22213-25-8
MF:C10H15ClN2S
MW:230.757499933243
CID:281157
PubChem ID:54598856
Update Time:2025-04-19
Pseudourea,2-(2,4-dimethylbenzyl)-2-thio-, monohydrochloride (8CI) Chemical and Physical Properties
Names and Identifiers
-
- Pseudourea,2-(2,4-dimethylbenzyl)-2-thio-, monohydrochloride (8CI)
- (2,4-dimethylphenyl)methyl carbamimidothioate,hydrochloride
- NSC33216
- NSC-33216
- (2,4-Dimethylphenyl)methyl carbamimidothioate--hydrogen chloride (1/1)
- 22213-25-8
- DTXSID60712576
-
- Inchi： 1S/C10H14N2S.ClH/c1-7-3-4-9(8(2)5-7)6-13-10(11)12;/h3-5H,6H2,1-2H3,(H3,11,12);1H
- InChI Key： BDOXNSGULWQETO-UHFFFAOYSA-N
- SMILES： Cl.S(C(=N)N)CC1C=CC(C)=CC=1C
Computed Properties
- Exact Mass: 194.08792
- Monoisotopic Mass: 230.0644474g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 182
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 75.2?2
Experimental Properties
- PSA: 49.87
- LogP: 4.03210
Pseudourea,2-(2,4-dimethylbenzyl)-2-thio-, monohydrochloride (8CI) Related Literature
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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