Cas no 65799-94-2 (Thiourea, N-(1,3-benzodioxol-5-ylmethyl)-N'-ethyl-)
65799-94-2 structure
Product Name:Thiourea, N-(1,3-benzodioxol-5-ylmethyl)-N'-ethyl-
CAS No:65799-94-2
MF:C11H14N2O2S
MW:238.306061267853
CID:4113550
PubChem ID:773147
Update Time:2025-04-24
Thiourea, N-(1,3-benzodioxol-5-ylmethyl)-N'-ethyl- Chemical and Physical Properties
Names and Identifiers
-
- Thiourea, N-(1,3-benzodioxol-5-ylmethyl)-N'-ethyl-
- 1-(1,3-benzodioxol-5-ylmethyl)-3-ethylthiourea
- AKOS000623960
- CHEMBL1894522
- SMR000177851
- SCHEMBL2344979
- HMS1680N10
- 1-Benzo[1,3]dioxol-5-ylmethyl-3-ethyl-thiourea
- Oprea1_331639
- STK143088
- MLS000552972
- 65799-94-2
-
- Inchi： 1S/C11H14N2O2S/c1-2-12-11(16)13-6-8-3-4-9-10(5-8)15-7-14-9/h3-5H,2,6-7H2,1H3,(H2,12,13,16)
- InChI Key： QEBSTUAPXDTNMM-UHFFFAOYSA-N
- SMILES： N(CC1=CC=C2OCOC2=C1)C(NCC)=S
Computed Properties
- Exact Mass: 238.07759887Da
- Monoisotopic Mass: 238.07759887Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 250
- 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: 1.8
- Topological Polar Surface Area: 74.6?2
Thiourea, N-(1,3-benzodioxol-5-ylmethyl)-N'-ethyl- Related Literature
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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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
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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Martin R. Ward,Gary W. Copeland,Andrew J. Alexander Chem. Commun., 2010,46, 7634-7636
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