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Molecule
(4-Methoxyphenyl)Thiourea
CAS: 2293-07-4 · C8H10N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2293-07-4
- Molecular Formula
- C8H10N2OS
- Molecular Mass
- 182.25 g/mol
Identifiers
CAS Registry Number
2293-07-4
SMILES
COc1ccc(NC(=N)S)cc1
InChI Key
SRYLJBWDZZMDSK-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2OS/c1-11-7-4-2-6(3-5-7)10-8(9)12/h2-5H,1H3,(H3,9,10,12)
Names and Synonyms
- (4-Methoxyphenyl)Thiourea Common Name
- Thiourea, N-(4-methoxyphenyl)- Synonym
- Urea, 1-(p-methoxyphenyl)-2-thio- Synonym
- Thiourea, (4-methoxyphenyl)- Synonym
- N-(4-Methoxyphenyl)thiourea Synonym
- N-(p-Methoxyphenyl)thiourea Synonym
- (p-Methoxyphenyl)thiourea Synonym
- (4-Methoxyphenyl)thiourea Synonym
- p-Anisylthiourea Synonym
- N-p-Anisylthiourea Synonym
- 1-(4-Methoxyphenyl)thiourea Synonym
- 4-Thioureidoanisole Synonym
- 1-(p-Methoxyphenyl)thiourea Synonym
- NSC 402583 Synonym
- NSC 79869 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.25 g/mol | CAS Common Chemistry |
| 182.24800000000002 g/mol | RDKit | |
| 182.248 g/mol | RDKit | |
| 182.241 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)NC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2OS/c1-11-7-4-2-6(3-5-7)10-8(9)12/h2-5H,1H3,(H3,9,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=SRYLJBWDZZMDSK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208 °C | CAS Common Chemistry |
| Name | (4-Methoxyphenyl)thiourea | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.11 Ų | RDKit |
| LogP | 1.9716699999999996 | RDKit |
| 1.9717 | RDKit | |
| Molar Refractivity | 53.329400000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 182.05138394 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
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 = 182.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2OS.
