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N-Cyclohexylthiourea
CAS: 5055-72-1 | C7H14N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5055-72-1
Molecular Formula:
C7H14N2S
Molecular Mass:
158.27 g/mol
Names and Synonyms:
N-Cyclohexylthiourea
Thiourea, N-cyclohexyl-
Urea, 1-cyclohexyl-2-thio-
Thiourea, cyclohexyl-
N-Cyclohexylthiourea
Cyclohexylthiourea
1-Cyclohexyl-2-thiourea
NSC 34636
1-Cyclohexylthiourea
Identifiers:
SMILES:
N=C(S)NC1CCCCC1
InChI:
InChI=1S/C7H14N2S/c8-7(10)9-6-4-2-1-3-5-6/h6H,1-5H2,(H3,8,9,10)
Key Properties
Melting Point
161-162 °C @ Solvent: Ethanol
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 | 158.27 g/mol | CAS Common Chemistry |
| 158.26999999999995 g/mol | RDKit | |
| 158.087769448 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 46.721400000000024 | RDKit |
