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4-(4-Methoxyphenyl)Thiosemicarbazide
CAS: 40207-03-2 | C8H11N3OS
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
40207-03-2
Molecular Formula:
C8H11N3OS
Molecular Mass:
197.26 g/mol
Names and Synonyms:
4-(4-Methoxyphenyl)Thiosemicarbazide
NSC 157324
Hydrazinecarbothioamide, N-(4-methoxyphenyl)-
Semicarbazide, 4-(p-methoxyphenyl)-3-thio-
N-(4-Methoxyphenyl)hydrazinecarbothioamide
4-(p-Methoxyphenyl)-3-thiosemicarbazide
4-(p-Methoxyphenyl)thiosemicarbazide
4-(4-Methoxyphenyl)thiosemicarbazide
4-(4-Methoxyphenyl)-3-thiosemicarbazide
N-(4-Methoxyphenyl)thiosemicarbazide
1-Amino-3-(4-methoxyphenyl)thiourea
3-Amino-1-(4-methoxyphenyl)thiourea
Identifiers:
SMILES:
COc1ccc(NC(S)=NN)cc1
InChI:
InChI=1S/C8H11N3OS/c1-12-7-4-2-6(3-5-7)10-8(13)11-9/h2-5H,9H2,1H3,(H2,10,11,13)
Key Properties
Melting Point
154 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.26 g/mol | CAS Common Chemistry |
| 197.263 g/mol | RDKit | |
| 197.062282972 g/mol | RDKit | |
| Canonical SMILES | S=C(NN)NC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N3OS/c1-12-7-4-2-6(3-5-7)10-8(13)11-9/h2-5H,9H2,1H3,(H2,10,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XFTUQILJEQYQHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154 °C | CAS Common Chemistry |
| Name | 4-(4-Methoxyphenyl)thiosemicarbazide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.64 Ų | RDKit |
| LogP | 1.2665999999999997 | RDKit |
| Molar Refractivity | 57.22510000000001 | RDKit |
