Cas no 52777-92-1 (N,N-dimethyl-1,3-benzodioxole-5-carbothioamide)
52777-92-1 structure
Product Name:N,N-dimethyl-1,3-benzodioxole-5-carbothioamide
CAS No:52777-92-1
MF:C10H11NO2S
MW:209.26484131813
CID:1578910
PubChem ID:3040654
Update Time:2025-04-21
N,N-dimethyl-1,3-benzodioxole-5-carbothioamide Chemical and Physical Properties
Names and Identifiers
-
- N,N-dimethyl-1,3-benzodioxole-5-carbothioamide
- 1,3-benzodioxole-5-carbothioamide, N,N-dimethyl-
- NCGC00325113-01
- AKOS000347710
- Dimetilamide, dell'acido 3,4-metilendiossitiobenzoico
- N,N-Dimethyl-3,4-methylenedioxythiobenzamide
- DTXSID10200756
- AB01320057-02
- 5-19-07-00306 (Beilstein Handbook Reference)
- BRN 1246444
- Dimetilamide, dell'acido 3,4-metilendiossitiobenzoico [Italian]
- 52777-92-1
- 1,3-Benzodioxole-5-carboxamide, N,N-dimethylthio-
- Benzamide, N,N-dimethyl-3,4-methylenedioxythio-
- STK082455
-
- Inchi： 1S/C10H11NO2S/c1-11(2)10(14)7-3-4-8-9(5-7)13-6-12-8/h3-5H,6H2,1-2H3
- InChI Key： AADYEFPKZQWOIT-UHFFFAOYSA-N
- SMILES： S=C(C1C=CC2=C(C=1)OCO2)N(C)C
Computed Properties
- Exact Mass: 209.05113
- Monoisotopic Mass: 209.05104977g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 1
- Complexity: 232
- 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: 1.6
- Topological Polar Surface Area: 53.8?2
Experimental Properties
- PSA: 21.7
N,N-dimethyl-1,3-benzodioxole-5-carbothioamide Related Literature
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Xingqun Zheng,Lele Song,Xin Feng,Li Li,Zidong Wei J. Mater. Chem. A, 2020,8, 14145-14151
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
-
Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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