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Molecule
N-Cyclohexylthiourea
CAS: 5055-72-1 · C7H14N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5055-72-1
- Molecular Formula
- C7H14N2S
- Molecular Mass
- 158.27 g/mol
Identifiers
CAS Registry Number
5055-72-1
SMILES
N=C(S)NC1CCCCC1
InChI Key
LEEHHPPLIOFGSC-UHFFFAOYSA-N
InChI
InChI=1S/C7H14N2S/c8-7(10)9-6-4-2-1-3-5-6/h6H,1-5H2,(H3,8,9,10)
Names and Synonyms
- N-Cyclohexylthiourea Synonym
- Thiourea, N-cyclohexyl- Synonym
- Urea, 1-cyclohexyl-2-thio- Synonym
- Thiourea, cyclohexyl- Synonym
- N-Cyclohexylthiourea Synonym
- Cyclohexylthiourea Synonym
- 1-Cyclohexyl-2-thiourea Synonym
- NSC 34636 Synonym
- 1-Cyclohexylthiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.27 g/mol | CAS Common Chemistry |
| 158.26999999999995 g/mol | RDKit | |
| 158.263 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)NC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H14N2S/c8-7(10)9-6-4-2-1-3-5-6/h6H,1-5H2,(H3,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LEEHHPPLIOFGSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161-162 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N-Cyclohexylthiourea | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.88 Ų | RDKit |
| LogP | 1.7732700000000001 | RDKit |
| 1.7733 | RDKit | |
| Molar Refractivity | 46.721400000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 158.087769448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
External Resources
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MW = 158.27 g/mol. Edit any field — others recompute live.
