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N,N′-Bis(2-Methylphenyl)Thiourea
CAS: 137-97-3 | C15H16N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
137-97-3
Molecular Formula:
C15H16N2S
Molecular Mass:
256.37 g/mol
Names and Synonyms:
N,N′-Bis(2-Methylphenyl)Thiourea
Thiourea, N,N′-bis(2-methylphenyl)-
Carbanilide, 2,2′-dimethylthio-
N,N′-Bis(2-methylphenyl)thiourea
Di-o-tolylthiourea
sym-Di-o-tolylthiourea
N,N′-Di-o-tolylthiourea
1,3-Di-o-tolylthiourea
1,3-Bis(o-tolyl)thiourea
NSC 119321
NSC 37140
1,3-Bis(2-methylphenyl)thiourea
Accelerator DOTU
Identifiers:
SMILES:
Cc1ccccc1N=C(S)Nc1ccccc1C
InChI:
InChI=1S/C15H16N2S/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18)
Key Properties
Melting Point
161 °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 | 256.37 g/mol | CAS Common Chemistry |
| 256.374 g/mol | RDKit | |
| 256.103419512 g/mol | RDKit | |
| Canonical SMILES | S=C(NC=1C=CC=CC1C)NC=2C=CC=CC2C | CAS Common Chemistry |
| InChI | InChI=1S/C15H16N2S/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=KWPNNZKRAQDVPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161 °C | CAS Common Chemistry |
| Name | N,N′-Bis(2-methylphenyl)thiourea | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 4.332840000000003 | RDKit |
| Molar Refractivity | 82.06170000000003 | RDKit |
