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Molecule
N-(4-Bromophenyl)Thiourea
CAS: 2646-30-2 · C7H7BrN2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2646-30-2
- Molecular Formula
- C7H7BrN2S
- Molecular Mass
- 231.12 g/mol
Identifiers
CAS Registry Number
2646-30-2
SMILES
N=C(S)Nc1ccc(Br)cc1
InChI Key
MRVQULNOKCOGHC-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
Names and Synonyms
- N-(4-Bromophenyl)Thiourea Synonym
- Thiourea, N-(4-bromophenyl)- Synonym
- Urea, 1-(p-bromophenyl)-2-thio- Synonym
- Thiourea, (4-bromophenyl)- Synonym
- N-(4-Bromophenyl)thiourea Synonym
- p-Bromophenylthiourea Synonym
- N-p-Bromophenylthiourea Synonym
- 4-Bromophenylthiourea Synonym
- 1-(4-Bromophenyl)thiourea Synonym
- NSC 3404 Synonym
- NSC 72167 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.12 g/mol | CAS Common Chemistry |
| 231.118 g/mol | RDKit | |
| 231.111 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)NC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=MRVQULNOKCOGHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 223 °C | CAS Common Chemistry |
| Name | N-(4-Bromophenyl)thiourea | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.88 Ų | RDKit |
| LogP | 2.7255700000000003 | RDKit |
| 2.7256 | RDKit | |
| Molar Refractivity | 54.47740000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 229.951331324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 231.12 g/mol. Edit any field — others recompute live.
