Back to Search
4-[(Aminothioxomethyl)Amino]Benzoic Acid
CAS: 7366-56-5 | C8H8N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7366-56-5
Molecular Formula:
C8H8N2O2S
Molecular Mass:
196.23 g/mol
Names and Synonyms:
4-[(Aminothioxomethyl)Amino]Benzoic Acid
Benzoic acid, 4-[(aminothioxomethyl)amino]-
Benzoic acid, p-(thioureido)-
4-[(Aminothioxomethyl)amino]benzoic acid
(p-Carboxyphenyl)thiourea
4-Thioureidobenzoic acid
N-(4-Carboxyphenyl)thiourea
NSC 49255
Thiourea, 4-carboxyphenyl-
4-Carboxyphenylthiourea
Identifiers:
SMILES:
N=C(S)Nc1ccc(C(=O)O)cc1
InChI:
InChI=1S/C8H8N2O2S/c9-8(13)10-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)
Key Properties
Melting Point
<330 °C
CAS Common Chemistry
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.23 g/mol | CAS Common Chemistry |
| 196.231 g/mol | RDKit | |
| 196.030648496 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)NC(=S)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O2S/c9-8(13)10-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FOYDMXZTPAEILY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <330 °C | CAS Common Chemistry |
| Name | 4-[(Aminothioxomethyl)amino]benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.18 Ų | RDKit |
| LogP | 1.66127 | RDKit |
| Molar Refractivity | 53.73670000000001 | RDKit |
