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N,N′-Bis(4-Methylphenyl)Thiourea
CAS: 621-01-2 | C15H16N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
621-01-2
Molecular Formula:
C15H16N2S
Molecular Mass:
256.37 g/mol
Names and Synonyms:
N,N′-Bis(4-Methylphenyl)Thiourea
Thiourea, N,N′-bis(4-methylphenyl)-
Carbanilide, 4,4′-dimethylthio-
N,N′-Bis(4-methylphenyl)thiourea
N,N′-Di-p-tolylthiourea
1,3-Di-p-tolylthiourea
1,3-Di-p-tolylthiocarbamide
N,N′-Bis(p-tolyl)thiourea
1,3-Bis(p-tolyl)thiourea
1,3-Di-p-tolyl-2-thiourea
1,3-Bis(4-methylphenyl)thiourea
NSC 687
sym-Di-p-tolylthiourea
Identifiers:
SMILES:
Cc1ccc(NC(=S)Nc2ccc(C)cc2)cc1
InChI:
InChI=1S/C15H16N2S/c1-11-3-7-13(8-4-11)16-15(18)17-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,16,17,18)
Key Properties
Melting Point
183 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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(NC1=CC=C(C=C1)C)NC2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H16N2S/c1-11-3-7-13(8-4-11)16-15(18)17-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=ULNVBRUIKLYGDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183 °C | CAS Common Chemistry |
| Name | N,N′-Bis(4-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 | 24.06 Ų | RDKit |
| LogP | 4.112340000000002 | RDKit |
| Molar Refractivity | 82.20140000000004 | RDKit |
