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Molecule
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
Identifiers
CAS Registry Number
40207-03-2
SMILES
COc1ccc(NC(S)=NN)cc1
InChI Key
XFTUQILJEQYQHK-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(4-Methoxyphenyl)Thiosemicarbazide Synonym
- NSC 157324 Synonym
- Hydrazinecarbothioamide, N-(4-methoxyphenyl)- Synonym
- Semicarbazide, 4-(p-methoxyphenyl)-3-thio- Synonym
- N-(4-Methoxyphenyl)hydrazinecarbothioamide Synonym
- 4-(p-Methoxyphenyl)-3-thiosemicarbazide Synonym
- 4-(p-Methoxyphenyl)thiosemicarbazide Synonym
- 4-(4-Methoxyphenyl)thiosemicarbazide Synonym
- 4-(4-Methoxyphenyl)-3-thiosemicarbazide Synonym
- N-(4-Methoxyphenyl)thiosemicarbazide Synonym
- 1-Amino-3-(4-methoxyphenyl)thiourea Synonym
- 3-Amino-1-(4-methoxyphenyl)thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.26 g/mol | CAS Common Chemistry |
| 197.263 g/mol | RDKit | |
| 197.256 g/mol | chempirical lib | |
| 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 |
| 1.2666 | RDKit | |
| Molar Refractivity | 57.22510000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 197.062282972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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.
External Resources
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MW = 197.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N3OS.
