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(3-Nitrophenyl)Thiourea
CAS: 709-72-8 | C7H7N3O2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
709-72-8
Molecular Formula:
C7H7N3O2S
Molecular Mass:
197.22 g/mol
Names and Synonyms:
(3-Nitrophenyl)Thiourea
Thiourea, N-(3-nitrophenyl)-
Urea, 1-(m-nitrophenyl)-2-thio-
Thiourea, (3-nitrophenyl)-
N-(3-Nitrophenyl)thiourea
(m-Nitrophenyl)thiourea
(3-Nitrophenyl)thiourea
1-(3-Nitrophenyl)thiourea
NSC 407996
1-(3-Nitrophenyl)-2-thiourea
Identifiers:
SMILES:
N=C(S)Nc1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C7H7N3O2S/c8-7(13)9-5-2-1-3-6(4-5)10(11)12/h1-4H,(H3,8,9,13)
Key Properties
Melting Point
156 °C
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 | 197.22 g/mol | CAS Common Chemistry |
| 197.21899999999997 g/mol | RDKit | |
| 197.025897464 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=C(C1)NC(=S)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3O2S/c8-7(13)9-5-2-1-3-6(4-5)10(11)12/h1-4H,(H3,8,9,13) | CAS Common Chemistry |
| InChI Key | InChIKey=HQEMUQNZGCZHHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | (3-Nitrophenyl)thiourea | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.02 Ų | RDKit |
| LogP | 1.8712699999999998 | RDKit |
| Molar Refractivity | 53.4318 | RDKit |
