Cas no 35872-22-1 ( )
structure
Product Name:
CAS No:35872-22-1
MF:C13H15N5OS
MW:289.356100320816
CID:920776
PubChem ID:3911989
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 4-[(4-methoxyphenyl)diazenyl]-3,5-dimethylpyrazole-1-carbothioamide
- 4-(4-methoxy-phenylazo)-3,5-dimethyl-pyrazole-1-carbothioic acid amide
- AC1N067V
- NSC347775
- DTXSID90397916
- 4-[(E)-(4-Methoxyphenyl)diazenyl]-3,5-dimethyl-1H-pyrazole-1-carbothioamide
- NSC-347775
- DS-014555
- 4-(4-Methoxyphenyl)diazenyl-3,5-dimethyl-pyrazole-1-carbothioamide
- 35872-22-1
-
-
- Inchi： 1S/C13H15N5OS/c1-8-12(9(2)18(17-8)13(14)20)16-15-10-4-6-11(19-3)7-5-10/h4-7H,1-3H3,(H2,14,20)/b16-15+
- InChI Key： AYSMKNOUQZRVLI-FOCLMDBBSA-N
- SMILES： S=C(N)N1C(C)=C(C(C)=N1)/N=N/C1C=CC(=CC=1)OC
Computed Properties
- Exact Mass: 289.09995
- Monoisotopic Mass: 289.09973129g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 20
- Rotatable Bond Count: 3
- Complexity: 370
- 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: 2.7
- Topological Polar Surface Area: 110?2
Experimental Properties
- PSA: 77.79
- LogP: 3.71590
Related Literature
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Tanya Ostapenko,Peter J. Collings,Samuel N. Sprunt,J. T. Gleeson Soft Matter, 2013,9, 9487-9498
-
Jing Chen,Yu Shao,Danzhen Li J. Mater. Chem. A, 2017,5, 937-941
-
Kui Wu,Zhihua Yang,Shilie Pan Dalton Trans., 2015,44, 19856-19864
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