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Molecule
Tosylurea
CAS: 1694-06-0 · C8H10N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1694-06-0
- Molecular Formula
- C8H10N2O3S
- Molecular Mass
- 214.25 g/mol
Identifiers
CAS Registry Number
1694-06-0
SMILES
Cc1ccc(S(=O)(=O)NC(=N)O)cc1
InChI Key
RUTYWCZSEBLPAK-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O3S/c1-6-2-4-7(5-3-6)14(12,13)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
Names and Synonyms
- Tosylurea Common Name
- Benzenesulfonamide, N-(aminocarbonyl)-4-methyl- Synonym
- Urea, (p-tolylsulfonyl)- Synonym
- N-(Aminocarbonyl)-4-methylbenzenesulfonamide Synonym
- N-(p-Tolylsulfonyl)urea Synonym
- Tosylurea Synonym
- (p-Toluenesulfonyl)urea Synonym
- (p-Tolylsulfonyl)urea Synonym
- H 16650 Synonym
- N-(p-Toluenesulfonyl)urea Synonym
- (4-Methylphenyl)sulfonylurea Synonym
- (4-Methylbenzenesulfonyl)urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.25 g/mol | CAS Common Chemistry |
| 214.24600000000004 g/mol | RDKit | |
| 214.246 g/mol | RDKit | |
| 214.239 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)NS(=O)(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O3S/c1-6-2-4-7(5-3-6)14(12,13)10-8(9)11/h2-5H,1H3,(H3,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RUTYWCZSEBLPAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192 °C | CAS Common Chemistry |
| Name | Tosylurea | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.25000000000001 Ų | RDKit |
| 90.25 Ų | RDKit | |
| LogP | 0.7660900000000002 | RDKit |
| 0.7661 | RDKit | |
| 0.76 | chempirical lib | |
| Molar Refractivity | 51.85600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 214.04121318 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
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 |
|---|
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 = 214.25 g/mol. Edit any field — others recompute live.
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