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Molecule
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
Identifiers
CAS Registry Number
621-01-2
SMILES
Cc1ccc(NC(=S)Nc2ccc(C)cc2)cc1
InChI Key
ULNVBRUIKLYGDF-UHFFFAOYSA-N
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)
Names and Synonyms
- N,N′-Bis(4-Methylphenyl)Thiourea Synonym
- Thiourea, N,N′-bis(4-methylphenyl)- Synonym
- Carbanilide, 4,4′-dimethylthio- Synonym
- N,N′-Bis(4-methylphenyl)thiourea Synonym
- N,N′-Di-p-tolylthiourea Synonym
- 1,3-Di-p-tolylthiourea Synonym
- 1,3-Di-p-tolylthiocarbamide Synonym
- N,N′-Bis(p-tolyl)thiourea Synonym
- 1,3-Bis(p-tolyl)thiourea Synonym
- 1,3-Di-p-tolyl-2-thiourea Synonym
- 1,3-Bis(4-methylphenyl)thiourea Synonym
- NSC 687 Synonym
- sym-Di-p-tolylthiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.37 g/mol | CAS Common Chemistry |
| 256.374 g/mol | RDKit | |
| 256.367 g/mol | chempirical lib | |
| 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 |
| 4.1123 | RDKit | |
| Molar Refractivity | 82.20140000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 256.103419512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 256.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H16N2S.
