Methyl 3-{[(isopropylamino)carbothioyl]amino}benzoate
5956
Reference
Methyl 3-{[(isopropylamino)carbothioyl]amino}benzoate Structure
Systematic / IUPAC Name: Methyl 3-[(isopropylcarbamothioyl)amino]benzoate
ID: Reference5956
Other Names: Benzoic acid, 3-({[(1-methylethyl)amino]thioxomethyl}amino)-, methyl ester
Formula: C12H16N2O2S
Spectral Data
Methyl 3-{[(isopropylamino)carbothioyl]amino}benzoate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Q Exactive Orbitrap |
| No. of Spectral Trees | 1 |
| No. of Spectra | 117 |
| Tandem Spectra | MS1, MS2 |
| Ionization Methods | ESI |
| Analyzers | FT |
| Last Modification | 11/10/2016 11:41:57 AM |
Identificators
| InChI | InChI=1S/C12H16N2O2S/c1-8(2)13-12(17)14-10-6-4-5-9(7-10)11(15)16-3/h4-8H,1-3H3,(H2,13,14,17) |
| InChI Key | DMPXUOPHMLMOKS-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)NC(=S)NC1=CC=CC(=C1)C(=O)OC |
| CAS | |
| Splash | |
| Other Names | Benzoic acid, 3-({[(1-methylethyl)amino]thioxomethyl}amino)-, methyl ester |
In Other Databases
| ChEMBL | CHEMBL1400223 |
| PubChem | 730719 |
| ChemSpider | 638297 |