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N-(2,4-Dimethylphenyl)Thiourea
CAS: 16738-20-8 | C9H12N2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
16738-20-8
Molecular Formula:
C9H12N2S
Molecular Mass:
180.28 g/mol
Names and Synonyms:
N-(2,4-Dimethylphenyl)Thiourea
Thiourea, N-(2,4-dimethylphenyl)-
Urea, 2-thio-1-(2,4-xylyl)-
Thiourea, (2,4-dimethylphenyl)-
N-(2,4-Dimethylphenyl)thiourea
2,4-Dimethylphenylthiourea
2,4-Xylylthiourea
1-(2,4-Dimethylphenyl)thiourea
1-(2,4-Dimethylphenyl)-2-thiourea
Identifiers:
SMILES:
Cc1ccc(NC(=N)S)c(C)c1
InChI:
InChI=1S/C9H12N2S/c1-6-3-4-8(7(2)5-6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)
Key Properties
Melting Point
182 °C
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 |
| 180.276 g/mol | RDKit | |
| 180.072119384 g/mol | RDKit | |
| Canonical SMILES | S=C(N)NC1=CC=C(C=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2S/c1-6-3-4-8(7(2)5-6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KAGLPYRXTCQWHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182 °C | CAS Common Chemistry |
| Name | N-(2,4-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 | 2.57991 | RDKit |
| Molar Refractivity | 56.25140000000002 | RDKit |
