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Molecule
Thiocarbanilide
CAS: 102-08-9 · C13H12N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102-08-9
- Molecular Formula
- C13H12N2S
- Molecular Mass
- 228.32 g/mol
Identifiers
CAS Registry Number
102-08-9
SMILES
SC(=Nc1ccccc1)Nc1ccccc1
InChI Key
FCSHMCFRCYZTRQ-UHFFFAOYSA-N
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)
Names and Synonyms
- Thiocarbanilide Synonym
- Thiourea, N,N′-diphenyl- Synonym
- Carbanilide, thio- Synonym
- N,N′-Diphenylthiourea Synonym
- s-Diphenylthiocarbamide Synonym
- sym-Diphenylthiourea Synonym
- 1,3-Diphenyl-2-thiourea Synonym
- Sulfocarbanilide Synonym
- Thiocarbanilide Synonym
- N,N′-Diphenylthiocarbamide Synonym
- 1,3-Diphenylthiourea Synonym
- Diphenylthiourea Synonym
- Stabilisator C Synonym
- Vulkacit CA Synonym
- Rhenocure CA Synonym
- Nocceler C Synonym
- NSC 28134 Synonym
- NSC 686 Synonym
- Accelerant CA Synonym
- 1,3-Bis(phenyl)thiourea Synonym
- CA Synonym
- Accelerator CA Synonym
- CA 50 Synonym
- Accelerator C Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.32 g/mol | CAS Common Chemistry |
| 228.32000000000002 g/mol | RDKit | |
| 228.313 g/mol | chempirical lib | |
| 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 |
| 3.716 | RDKit | |
| Molar Refractivity | 72.58770000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 228.072119384 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
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MW = 228.32 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12N2S.
