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Molecule
(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
Identifiers
CAS Registry Number
709-72-8
SMILES
N=C(S)Nc1cccc([N+](=O)[O-])c1
InChI Key
HQEMUQNZGCZHHN-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3O2S/c8-7(13)9-5-2-1-3-6(4-5)10(11)12/h1-4H,(H3,8,9,13)
Names and Synonyms
- (3-Nitrophenyl)Thiourea Synonym
- Thiourea, N-(3-nitrophenyl)- Synonym
- Urea, 1-(m-nitrophenyl)-2-thio- Synonym
- Thiourea, (3-nitrophenyl)- Synonym
- N-(3-Nitrophenyl)thiourea Synonym
- (m-Nitrophenyl)thiourea Synonym
- (3-Nitrophenyl)thiourea Synonym
- 1-(3-Nitrophenyl)thiourea Synonym
- NSC 407996 Synonym
- 1-(3-Nitrophenyl)-2-thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.22 g/mol | CAS Common Chemistry |
| 197.21899999999997 g/mol | RDKit | |
| 197.219 g/mol | RDKit | |
| 197.212 g/mol | chempirical lib | |
| 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 |
| 1.8713 | RDKit | |
| Molar Refractivity | 53.4318 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 197.025897464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 197.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7N3O2S.
