Back to Search
Molecule
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
Identifiers
CAS Registry Number
4714-67-4
SMILES
NC(=S)c1ccc(N)cc1
InChI Key
LZJVSPPXXGXGQL-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2S/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)
Names and Synonyms
- 4-Aminobenzenecarbothioamide Synonym
- Benzenecarbothioamide, 4-amino- Synonym
- Benzamide, p-aminothio- Synonym
- 4-Aminobenzenecarbothioamide Synonym
- p-Aminobenzothiamide Synonym
- 4-Aminothiobenzamide Synonym
- NSC 18337 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.22 g/mol | CAS Common Chemistry |
| 152.222 g/mol | RDKit | |
| 152.215 g/mol | chempirical lib | |
| 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 |
| 0.903 | RDKit | |
| Molar Refractivity | 46.741800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 152.040819256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 152.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2S.
