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Molecule
4-Methoxybenzenecarbothioamide
CAS: 2362-64-3 · C8H9NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2362-64-3
- Molecular Formula
- C8H9NOS
- Molecular Mass
- 167.23 g/mol
Identifiers
CAS Registry Number
2362-64-3
SMILES
COc1ccc(C(N)=S)cc1
InChI Key
WKWVTPKUHJOVTI-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NOS/c1-10-7-4-2-6(3-5-7)8(9)11/h2-5H,1H3,(H2,9,11)
Names and Synonyms
- 4-Methoxybenzenecarbothioamide Systematic Name
- Benzenecarbothioamide, 4-methoxy- Synonym
- p-Anisamide, thio- Synonym
- 4-Methoxybenzenecarbothioamide Synonym
- p-Methoxythiobenzamide Synonym
- 4-Methoxythiobenzamide Synonym
- p-Methoxybenzothiamide Synonym
- Thio-p-anisamide Synonym
- 4-Methoxybenzothioamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.23 g/mol | CAS Common Chemistry |
| 167.233 g/mol | RDKit | |
| 167.226 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)C1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NOS/c1-10-7-4-2-6(3-5-7)8(9)11/h2-5H,1H3,(H2,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WKWVTPKUHJOVTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98.7-99 °C | CAS Common Chemistry |
| Name | 4-Methoxybenzenecarbothioamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 1.3294 | RDKit |
| Molar Refractivity | 48.88140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 167.040484908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 167.23 g/mol. Edit any field — others recompute live.
