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Molecule
Tolbutamide
CAS: 64-77-7 · C12H18N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64-77-7
- Molecular Formula
- C12H18N2O3S
- Molecular Mass
- 270.35 g/mol
Identifiers
CAS Registry Number
64-77-7
SMILES
CCCCN=C(O)NS(=O)(=O)c1ccc(C)cc1
InChI Key
JLRGJRBPOGGCBT-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
Names and Synonyms
- Tolbutamide Common Name
- Benzenesulfonamide, N-[(butylamino)carbonyl]-4-methyl- Synonym
- Urea, 1-butyl-3-(p-tolylsulfonyl)- Synonym
- N-[(Butylamino)carbonyl]-4-methylbenzenesulfonamide Synonym
- D 860 Synonym
- Artosin Synonym
- Butamide Synonym
- 1-Butyl-3-(p-methylphenylsulfonyl)urea Synonym
- N-Butyl-N′-p-toluenesulfonylurea Synonym
- 1-Butyl-3-(p-tolylsulfonyl)urea Synonym
- N-n-Butyl-N′-tosylurea Synonym
- Diaben Synonym
- Diabuton Synonym
- Dolipol Synonym
- Ipoglicone Synonym
- Mobenol Synonym
- Orabet Synonym
- Oralin Synonym
- Orinase Synonym
- Rastinon Synonym
- N-(Sulfonyl-p-methylbenzene)-N′-n-butylurea Synonym
- Tolbutamide Synonym
- Toluina Synonym
- N-(p-Tolylsulfonyl)-N′-butylcarbamide Synonym
- 3-(p-Tolyl-4-sulfonyl)-1-butylurea Synonym
- Diabetol Synonym
- Butamid Synonym
- N-(4-Methylphenylsulfonyl)-N′-butylurea Synonym
- N-(4-Methylbenzenesulfonyl)-N′-butylurea Synonym
- Tolbutamid Synonym
- N-Butyl-N′-(p-tolylsulfonyl)urea Synonym
- N-Butyl-N′-(4-methylphenylsulfonyl)urea Synonym
- Aglicid Synonym
- Arkozal Synonym
- Artozin Synonym
- Diabetamid Synonym
- Orezan Synonym
- Orinaz Synonym
- Tolumid Synonym
- Toluvan Synonym
- Oterben Synonym
- Tolbusal Synonym
- Willbutamide Synonym
- HLS 831 Synonym
- N-(p-Methylbenzenesulfonyl)-N′-butylurea Synonym
- Tolumide Synonym
- Pramidex Synonym
- Diasulfon Synonym
- Glyconon Synonym
- U 2043 Synonym
- NSC 23813 Synonym
- NSC 87833 Synonym
- 1-Butyl-3-(4-methylphenyl)sulfonylurea Synonym
- 3-Butyl-1-(4-methylbenzenesulfonyl)urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.35 g/mol | CAS Common Chemistry |
| 270.354 g/mol | RDKit | |
| 270.347 g/mol | chempirical lib | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.245 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(NCCCC)NS(=O)(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=JLRGJRBPOGGCBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128.5-129.5 °C | CAS Common Chemistry |
| Name | Tolbutamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.76 Ų | RDKit |
| LogP | 1.9874200000000002 | RDKit |
| 1.9874 | RDKit | |
| Molar Refractivity | 71.33930000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 270.103813436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 270.35 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18N2O3S.
