Back to Search
N-(2,6-Dimethylphenyl)Thiourea
CAS: 6396-76-5 | C9H12N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6396-76-5
Molecular Formula:
C9H12N2S
Molecular Mass:
180.28 g/mol
Names and Synonyms:
N-(2,6-Dimethylphenyl)Thiourea
Thiourea, N-(2,6-dimethylphenyl)-
Urea, 2-thio-1-(2,6-xylyl)-
Thiourea, (2,6-dimethylphenyl)-
N-(2,6-Dimethylphenyl)thiourea
2,6-Dimethylphenylthiourea
1-(2,6-Dimethylphenyl)thiourea
NSC 202179
Identifiers:
SMILES:
Cc1cccc(C)c1NC(=N)S
InChI:
InChI=1S/C9H12N2S/c1-6-4-3-5-7(2)8(6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
Key Properties
Melting Point
202-204 °C @ Solvent: Ethanol
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 | 180.28 g/mol | CAS Common Chemistry |
| 180.27600000000004 g/mol | RDKit | |
| 180.072119384 g/mol | RDKit | |
| Canonical SMILES | S=C(N)NC=1C(=CC=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2S/c1-6-4-3-5-7(2)8(6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ASNKJUONFPQYPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202-204 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N-(2,6-Dimethylphenyl)thiourea | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.88 Ų | RDKit |
| LogP | 2.5799100000000004 | RDKit |
| Molar Refractivity | 56.25140000000002 | RDKit |
