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Molecule
(2-Methoxyphenyl)Thiourea
CAS: 1516-37-6 · C8H10N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1516-37-6
- Molecular Formula
- C8H10N2OS
- Molecular Mass
- 182.25 g/mol
Identifiers
CAS Registry Number
1516-37-6
SMILES
COc1ccccc1NC(=N)S
InChI Key
HXCHZMHFZXNFIX-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2OS/c1-11-7-5-3-2-4-6(7)10-8(9)12/h2-5H,1H3,(H3,9,10,12)
Names and Synonyms
- (2-Methoxyphenyl)Thiourea Synonym
- Thiourea, N-(2-methoxyphenyl)- Synonym
- Urea, 1-(o-methoxyphenyl)-2-thio- Synonym
- Thiourea, (2-methoxyphenyl)- Synonym
- N-(2-Methoxyphenyl)thiourea Synonym
- (o-Methoxyphenyl)thiourea Synonym
- N-(o-Methoxyphenyl)thiourea Synonym
- 1-(o-Methoxyphenyl)-2-thiourea Synonym
- 1-(o-Methoxyphenyl)thiourea Synonym
- (2-Methoxyphenyl)thiourea Synonym
- 1-(2-Methoxyphenyl)thiourea Synonym
- 2-Thioureidoanisole Synonym
- NSC 523842 Synonym
- 1-(2-Methoxyphenyl)-2-thiourea 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)NC=1C=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2OS/c1-11-7-5-3-2-4-6(7)10-8(9)12/h2-5H,1H3,(H3,9,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HXCHZMHFZXNFIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | (2-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
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8
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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.
