Cas no 64039-41-4 (Carbamimidothioic acid,1,2,3,4,5,6-benzenehexaylhexakis(methylene) ester (9CI))
64039-41-4 structure
Product Name:Carbamimidothioic acid,1,2,3,4,5,6-benzenehexaylhexakis(methylene) ester (9CI)
CAS No:64039-41-4
MF:C18H30N12S6
MW:606.901192188263
CID:505713
PubChem ID:116357
Update Time:2025-04-19
Carbamimidothioic acid,1,2,3,4,5,6-benzenehexaylhexakis(methylene) ester (9CI) Chemical and Physical Properties
Names and Identifiers
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- Carbamimidothioic acid,1,2,3,4,5,6-benzenehexaylhexakis(methylene) ester (9CI)
- 2,2',2'',2''',2'''',2'''''-[(Benzene-1,2,3,4,5,6-hexyl)hexakis(methylene)]hexakis(isothiourea)
- 3-06-00-06945 (Beilstein Handbook Reference)
- 64039-41-4
- DTXSID70982127
- (Benzene-1,2,3,4,5,6-hexayl)hexakis(methylene) hexacarbamimidothioate
- Pseudourea, phenylhexamethylhexa(2'-thio-
- Hexaisothiourea methylbenzene
- BRN 3527063
-
- Inchi： 1S/C18H30N12S6/c19-13(20)31-1-7-8(2-32-14(21)22)10(4-34-16(25)26)12(6-36-18(29)30)11(5-35-17(27)28)9(7)3-33-15(23)24/h1-6H2,(H3,19,20)(H3,21,22)(H3,23,24)(H3,25,26)(H3,27,28)(H3,29,30)
- InChI Key： RBTMPXCELKWOBK-UHFFFAOYSA-N
- SMILES： S(C(=N)N)CC1C(CSC(=N)N)=C(CSC(=N)N)C(CSC(=N)N)=C(CSC(=N)N)C=1CSC(=N)N
Computed Properties
- Exact Mass: 606.1047
- Monoisotopic Mass: 606.10406605g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 12
- Hydrogen Bond Acceptor Count: 12
- Heavy Atom Count: 36
- Rotatable Bond Count: 18
- Complexity: 644
- 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: 0.4
- Topological Polar Surface Area: 451?2
Experimental Properties
- PSA: 299.22
Carbamimidothioic acid,1,2,3,4,5,6-benzenehexaylhexakis(methylene) ester (9CI) Related Literature
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M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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Fuming Xiao,Mengzhu Wang,Yunxiang Lei,Wenbo Dai,Yunbing Zhou,Miaochang Liu,Wenxia Gao,Xiaobo Huang,Huayue Wu J. Mater. Chem. C, 2020,8, 17410-17416
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Ying Li,Weirong Yao,Yunfei Xie,Renjun Pei RSC Adv., 2015,5, 98724-98729
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Yingbo Li,Nada Mehio,Huizhou Liu,Sheng Dai Green Chem., 2015,17, 2981-2993
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