Back to Search
Molecule
N-[(Phenylamino)Thioxomethyl]Benzamide
CAS: 4921-82-8 · C14H12N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4921-82-8
- Molecular Formula
- C14H12N2OS
- Molecular Mass
- 256.33 g/mol
Identifiers
CAS Registry Number
4921-82-8
SMILES
OC(=NC(S)=Nc1ccccc1)c1ccccc1
InChI Key
GVHZQIIMGRLFMX-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N2OS/c17-13(11-7-3-1-4-8-11)16-14(18)15-12-9-5-2-6-10-12/h1-10H,(H2,15,16,17,18)
Names and Synonyms
- N-[(Phenylamino)Thioxomethyl]Benzamide Common Name
- Benzamide, N-[(phenylamino)thioxomethyl]- Synonym
- N-[(Phenylamino)thioxomethyl]benzamide Synonym
- 1-Benzoyl-3-phenylthiourea Synonym
- N-Benzoyl-N′-phenylthiourea Synonym
- 1-Phenyl-3-benzoylthiocarbamide Synonym
- 1-Benzoyl-3-phenylthiocarbamide Synonym
- N-Phenyl-N′-benzoylthiourea Synonym
- N′-Phenyl-N-benzoylthiourea Synonym
- NSC 5817 Synonym
- TM 2-51 Synonym
- 1-Benzoyl-3-phenyl-2-thiourea Synonym
- 3-Benzoyl-1-phenylthiourea Synonym
- Urea, 1-benzoyl-3-phenyl-2-thio- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.33 g/mol | CAS Common Chemistry |
| 256.33000000000004 g/mol | RDKit | |
| 256.323 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC(=S)NC=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N2OS/c17-13(11-7-3-1-4-8-11)16-14(18)15-12-9-5-2-6-10-12/h1-10H,(H2,15,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=GVHZQIIMGRLFMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113 °C | CAS Common Chemistry |
| Name | N-[(Phenylamino)thioxomethyl]benzamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.95 Ų | RDKit |
| LogP | 3.6087000000000016 | RDKit |
| 3.6087 | RDKit | |
| Molar Refractivity | 78.13080000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 256.067034004 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 = 256.33 g/mol. Edit any field — others recompute live.
