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4-Aminobenzenecarbothioamide
CAS: 4714-67-4 | C7H8N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4714-67-4
Molecular Formula:
C7H8N2S
Molecular Mass:
152.22 g/mol
Names and Synonyms:
4-Aminobenzenecarbothioamide
Benzenecarbothioamide, 4-amino-
Benzamide, p-aminothio-
4-Aminobenzenecarbothioamide
p-Aminobenzothiamide
4-Aminothiobenzamide
NSC 18337
Identifiers:
SMILES:
NC(=S)c1ccc(N)cc1
InChI:
InChI=1S/C7H8N2S/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)
Key Properties
Melting Point
188 °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 | 152.22 g/mol | CAS Common Chemistry |
| 152.222 g/mol | RDKit | |
| 152.040819256 g/mol | RDKit | |
| Canonical SMILES | S=C(N)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2S/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LZJVSPPXXGXGQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188 °C | CAS Common Chemistry |
| Name | 4-Aminobenzenecarbothioamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 0.9030000000000002 | RDKit |
| Molar Refractivity | 46.741800000000005 | RDKit |
