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Molecule
N-(4-Hydroxyphenyl)Thiourea
CAS: 1520-27-0 · C7H8N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1520-27-0
- Molecular Formula
- C7H8N2OS
- Molecular Mass
- 168.22 g/mol
Identifiers
CAS Registry Number
1520-27-0
SMILES
N=C(S)Nc1ccc(O)cc1
InChI Key
QICKOOCQSYZYQB-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2OS/c8-7(11)9-5-1-3-6(10)4-2-5/h1-4,10H,(H3,8,9,11)
Names and Synonyms
- N-(4-Hydroxyphenyl)Thiourea Synonym
- Thiourea, N-(4-hydroxyphenyl)- Synonym
- Urea, 1-(p-hydroxyphenyl)-2-thio- Synonym
- Thiourea, (4-hydroxyphenyl)- Synonym
- N-(4-Hydroxyphenyl)thiourea Synonym
- p-Hydroxyphenylthiourea Synonym
- 4-Hydroxyphenylthiourea Synonym
- 4-Thioureidophenol Synonym
- NSC 43638 Synonym
- 1-(4-Hydroxyphenyl)thiourea Synonym
- 1-(4-Hydroxyphenyl)-2-thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.22 g/mol | CAS Common Chemistry |
| 168.221 g/mol | RDKit | |
| 168.214 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)NC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2OS/c8-7(11)9-5-1-3-6(10)4-2-5/h1-4,10H,(H3,8,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=QICKOOCQSYZYQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214 °C | CAS Common Chemistry |
| Name | N-(4-Hydroxyphenyl)thiourea | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.11 Ų | RDKit |
| LogP | 1.6686699999999997 | RDKit |
| 1.6687 | RDKit | |
| Molar Refractivity | 48.44220000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.035733876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 168.22 g/mol. Edit any field — others recompute live.
