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Thiocarbanilide
CAS: 102-08-9 | C13H12N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102-08-9
Molecular Formula:
C13H12N2S
Molecular Mass:
228.32 g/mol
Names and Synonyms:
Thiocarbanilide
Thiourea, N,N′-diphenyl-
Carbanilide, thio-
N,N′-Diphenylthiourea
s-Diphenylthiocarbamide
sym-Diphenylthiourea
1,3-Diphenyl-2-thiourea
Sulfocarbanilide
Thiocarbanilide
N,N′-Diphenylthiocarbamide
1,3-Diphenylthiourea
Diphenylthiourea
Stabilisator C
Vulkacit CA
Rhenocure CA
Nocceler C
NSC 28134
NSC 686
Accelerant CA
1,3-Bis(phenyl)thiourea
CA
Accelerator CA
CA 50
Accelerator C
Identifiers:
SMILES:
SC(=Nc1ccccc1)Nc1ccccc1
InChI:
InChI=1S/C13H12N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
Key Properties
Melting Point
154 °C
CAS Common Chemistry
Density
1.32 g/cm³
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 | 228.32 g/mol | CAS Common Chemistry |
| 228.32000000000002 g/mol | RDKit | |
| 228.072119384 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.32 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiocarbanilide | CAS Common Chemistry |
| Canonical SMILES | S=C(NC=1C=CC=CC1)NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=FCSHMCFRCYZTRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154 °C | CAS Common Chemistry |
| Name | Diphenylthiourea | CAS Common Chemistry |
| Thiocarbanilide | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 24.39 Ų | RDKit |
| LogP | 3.716000000000002 | RDKit |
| Molar Refractivity | 72.58770000000003 | RDKit |
