Cas no 58554-20-4 ( )
structure
Product Name:
CAS No:58554-20-4
MF:C11H12N2O2S
MW:236.290181159973
CID:948671
PubChem ID:5022572
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- N-(ethanethioylcarbamoyl)-4-methylbenzamide
- DTXSID90407605
- 58554-20-4
- NSC-264262
- NSC264262
- N-(ETHANETHIOYLCARBAMOYL)-4-METHYL-BENZAMIDE
-
-
- Inchi： 1S/C11H12N2O2S/c1-7-3-5-9(6-4-7)10(14)13-11(15)12-8(2)16/h3-6H,1-2H3,(H2,12,13,14,15,16)
- InChI Key： OTYGBQNBKIHLEK-UHFFFAOYSA-N
- SMILES： S=C(C)NC(NC(C1C=CC(C)=CC=1)=O)=O
Computed Properties
- Exact Mass: 236.06206
- Monoisotopic Mass: 236.06194880g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 1
- Complexity: 296
- 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: 2.1
- Topological Polar Surface Area: 90.3?2
Experimental Properties
- PSA: 58.2
Related Literature
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
-
Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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