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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 Weight:
270.354 g/mol
Names and Synonyms:
Tolbutamide
Common Name
3-Butyl-1-(4-methylbenzenesulfonyl)urea
Synonym
1-Butyl-3-(4-methylphenyl)sulfonylurea
Synonym
NSC 87833
Synonym
NSC 23813
Synonym
U 2043
Synonym
Glyconon
Synonym
Diasulfon
Synonym
Pramidex
Synonym
Tolumide
Synonym
N-(p-Methylbenzenesulfonyl)-N′-butylurea
Synonym
HLS 831
Synonym
Willbutamide
Synonym
Tolbusal
Synonym
Oterben
Synonym
Toluvan
Synonym
Tolumid
Synonym
Orinaz
Synonym
Orezan
Synonym
Diabetamid
Synonym
Artozin
Synonym
Arkozal
Synonym
Aglicid
Synonym
N-Butyl-N′-(4-methylphenylsulfonyl)urea
Synonym
N-Butyl-N′-(p-tolylsulfonyl)urea
Synonym
Tolbutamid
Synonym
N-(4-Methylbenzenesulfonyl)-N′-butylurea
Synonym
N-(4-Methylphenylsulfonyl)-N′-butylurea
Synonym
Butamid
Synonym
Diabetol
Synonym
3-(p-Tolyl-4-sulfonyl)-1-butylurea
Synonym
N-(p-Tolylsulfonyl)-N′-butylcarbamide
Synonym
Toluina
Synonym
Tolbutamide
Synonym
N-(Sulfonyl-p-methylbenzene)-N′-n-butylurea
Synonym
Rastinon
Synonym
Orinase
Synonym
Oralin
Synonym
Orabet
Synonym
Mobenol
Synonym
Ipoglicone
Synonym
Dolipol
Synonym
Diabuton
Synonym
Diaben
Synonym
N-n-Butyl-N′-tosylurea
Synonym
1-Butyl-3-(p-tolylsulfonyl)urea
Synonym
N-Butyl-N′-p-toluenesulfonylurea
Synonym
1-Butyl-3-(p-methylphenylsulfonyl)urea
Synonym
Butamide
Synonym
Artosin
Synonym
D 860
Synonym
N-[(Butylamino)carbonyl]-4-methylbenzenesulfonamide
Synonym
Urea, 1-butyl-3-(p-tolylsulfonyl)-
Synonym
Benzenesulfonamide, N-[(butylamino)carbonyl]-4-methyl-
Synonym
Identifiers:
SMILES:
CCCCN=C(O)NS(=O)(=O)c1ccc(C)cc1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 270.35 g/mol | Legacy Database |
| density | 1.25 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C(NCCCC)NS(=O)(=O)C1=CC=C(C=C1)C None | Legacy Database |
| cas-density | 1.245 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-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) None | Legacy Database |
| cas-inchi-key | InChIKey=JLRGJRBPOGGCBT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 128.5-129.5 °C None | Legacy Database |
| cas-name | Tolbutamide None | Legacy Database |
| LogP | 1.9874200000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 270.354 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 270.103813436 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 18 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 78.76 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 71.33930000000004 | RDKit |