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N-[(Phenylamino)Thioxomethyl]Benzamide
CAS: 4921-82-8 | C14H12N2OS
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
4921-82-8
Molecular Formula:
C14H12N2OS
Molecular Mass:
256.33 g/mol
Names and Synonyms:
N-[(Phenylamino)Thioxomethyl]Benzamide
Benzamide, N-[(phenylamino)thioxomethyl]-
N-[(Phenylamino)thioxomethyl]benzamide
1-Benzoyl-3-phenylthiourea
N-Benzoyl-N′-phenylthiourea
1-Phenyl-3-benzoylthiocarbamide
1-Benzoyl-3-phenylthiocarbamide
N-Phenyl-N′-benzoylthiourea
N′-Phenyl-N-benzoylthiourea
NSC 5817
TM 2-51
1-Benzoyl-3-phenyl-2-thiourea
3-Benzoyl-1-phenylthiourea
Urea, 1-benzoyl-3-phenyl-2-thio-
Identifiers:
SMILES:
OC(=NC(S)=Nc1ccccc1)c1ccccc1
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)
Key Properties
Melting Point
113 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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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 | 256.33 g/mol | CAS Common Chemistry |
| 256.33000000000004 g/mol | RDKit | |
| 256.067034004 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 78.13080000000004 | RDKit |
