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Molecule
Dicyclohexylthiourea
CAS: 1212-29-9 · C13H24N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1212-29-9
- Molecular Formula
- C13H24N2S
- Molecular Mass
- 240.42 g/mol
Identifiers
CAS Registry Number
1212-29-9
SMILES
SC(=NC1CCCCC1)NC1CCCCC1
InChI Key
KAJICSGLHKRDLN-UHFFFAOYSA-N
InChI
InChI=1S/C13H24N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)
Names and Synonyms
- Dicyclohexylthiourea Synonym
- Thiourea, N,N′-dicyclohexyl- Synonym
- Urea, 1,3-dicyclohexyl-2-thio- Synonym
- N,N′-Dicyclohexylthiourea Synonym
- sym-Dicyclohexylthiourea Synonym
- 1,3-Dicyclohexylthiourea Synonym
- N,N′-Dicyclohexylthiocarbamide Synonym
- 1,3-Dicyclohexyl-2-thiourea Synonym
- Dicyclohexylthiourea Synonym
- 1,3-Bis(cyclohexyl)thiourea Synonym
- NSC 33443 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.42 g/mol | CAS Common Chemistry |
| 240.41599999999994 g/mol | RDKit | |
| 240.416 g/mol | RDKit | |
| 240.409 g/mol | chempirical lib | |
| Canonical SMILES | S=C(NC1CCCCC1)NC2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H24N2S/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=KAJICSGLHKRDLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-181 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Dicyclohexylthiourea | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.39 Ų | RDKit |
| LogP | 3.5272000000000023 | RDKit |
| 3.5272 | RDKit | |
| Molar Refractivity | 73.30270000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 240.16601976799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 240.42 g/mol. Edit any field — others recompute live.
