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O-Tolylthiourea
CAS: 614-78-8 | C8H10N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
614-78-8
Molecular Formula:
C8H10N2S
Molecular Mass:
166.25 g/mol
Names and Synonyms:
O-Tolylthiourea
Thiourea, N-(2-methylphenyl)-
Urea, 2-thio-1-o-tolyl-
Thiourea, (2-methylphenyl)-
N-(2-Methylphenyl)thiourea
(2-Methylphenyl)thiourea
N-(o-Tolyl)thiourea
1-(2-Methylphenyl)thiourea
2-Tolylthiourea
o-Tolylthiourea
NSC 5786
1-(o-Tolyl)thiourea
Identifiers:
SMILES:
Cc1ccccc1NC(=N)S
InChI:
InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
Key Properties
Melting Point
162 °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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/O-Tolylthiourea | CAS Common Chemistry |
| Canonical SMILES | S=C(N)NC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ACLZYRNSDLQOIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162 °C | CAS Common Chemistry |
| Name | (2-Methylphenyl)thiourea | CAS Common Chemistry |
| o-Tolylthiourea | 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 | 2.2714899999999996 | RDKit |
| Molar Refractivity | 51.514400000000016 | RDKit |
