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(3-Methylphenyl)Thiourea
CAS: 621-40-9 | C8H10N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
621-40-9
Molecular Formula:
C8H10N2S
Molecular Mass:
166.25 g/mol
Names and Synonyms:
(3-Methylphenyl)Thiourea
Thiourea, N-(3-methylphenyl)-
Urea, 2-thio-1-m-tolyl-
Thiourea, (3-methylphenyl)-
N-(3-Methylphenyl)thiourea
m-Tolylthiourea
1-(m-Methylphenyl)thiourea
1-m-Tolylthiourea
3-Tolylthiourea
(3-Methylphenyl)thiourea
NSC 635574
Identifiers:
SMILES:
Cc1cccc(NC(=N)S)c1
InChI:
InChI=1S/C8H10N2S/c1-6-3-2-4-7(5-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
Key Properties
Melting Point
110 °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 | 166.25 g/mol | CAS Common Chemistry |
| 166.24900000000002 g/mol | RDKit | |
| 166.05646932 g/mol | RDKit | |
| Canonical SMILES | S=C(N)NC1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2S/c1-6-3-2-4-7(5-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JODPVHLKQIOIIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | (3-Methylphenyl)thiourea | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.27149 | RDKit |
| Molar Refractivity | 51.514400000000016 | RDKit |
