Cas no 3063-89-6 (Carbamimidothioic acid,9,10-anthracenediylbis(methylene) ester, dihydrochloride (9CI))
3063-89-6 structure
Product Name:Carbamimidothioic acid,9,10-anthracenediylbis(methylene) ester, dihydrochloride (9CI)
CAS No:3063-89-6
MF:C18H20Cl2N4S2
MW:427.414198875427
CID:309799
PubChem ID:122789
Update Time:2025-04-19
Carbamimidothioic acid,9,10-anthracenediylbis(methylene) ester, dihydrochloride (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Carbamimidothioic acid,9,10-anthracenediylbis(methylene) ester, dihydrochloride (9CI)
- Pseudourea, 2,2'-(9,10-anthrylenedimethylene)bis(2-thio-, dihydrochloride, dihydrate
- ATPU
- NSC-56054
- 2,2'-(9,10-Anthrylenedimethylene)bis(2-thiopseudourea)
- Anthracene-9,10-diylbis(methylene) dicarbamimidothioate dihydrochloride
- Anthracene-9,10-diylbis(methylene)dicarbamimidothioatedihydrochloride
- Carbamimidothioic acid, 9,10-anthracenediylbis(methylene) ester, dihydrochloride
- 3063-89-6
- NSC 56054
- Pseudourea, 2,2'-(9,10-anthrylenedimethylene)bis(-2-thio-, dihydrochloride
- [10-(carbamimidoylsulfanylmethyl)anthracen-9-yl]methyl carbamimidothioate;dihydrochloride
-
- Inchi： 1S/C18H18N4S2.2ClH/c19-17(20)23-9-15-11-5-1-2-6-12(11)16(10-24-18(21)22)14-8-4-3-7-13(14)15;;/h1-8H,9-10H2,(H3,19,20)(H3,21,22);2*1H
- InChI Key： OTUYGJPXSNDMJM-UHFFFAOYSA-N
- SMILES： Cl.Cl.S(C(=N)N)CC1C2C=CC=CC=2C(CSC(=N)N)=C2C=CC=CC=12
Computed Properties
- Exact Mass: 426.051
- Monoisotopic Mass: 389.066141
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 25
- Rotatable Bond Count: 6
- Complexity: 404
- 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: 150
Experimental Properties
- Boiling Point: 602.8°Cat760mmHg
- Flash Point: 318.4°C
- PSA: 99.74
Carbamimidothioic acid,9,10-anthracenediylbis(methylene) ester, dihydrochloride (9CI) Related Literature
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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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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