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N-(4-Bromophenyl)Thiourea
CAS: 2646-30-2 | C7H7BrN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2646-30-2
Molecular Formula:
C7H7BrN2S
Molecular Mass:
231.12 g/mol
Names and Synonyms:
N-(4-Bromophenyl)Thiourea
Thiourea, N-(4-bromophenyl)-
Urea, 1-(p-bromophenyl)-2-thio-
Thiourea, (4-bromophenyl)-
N-(4-Bromophenyl)thiourea
p-Bromophenylthiourea
N-p-Bromophenylthiourea
4-Bromophenylthiourea
1-(4-Bromophenyl)thiourea
NSC 3404
NSC 72167
Identifiers:
SMILES:
N=C(S)Nc1ccc(Br)cc1
InChI:
InChI=1S/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
Key Properties
Melting Point
223 °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 | 231.12 g/mol | CAS Common Chemistry |
| 231.118 g/mol | RDKit | |
| 229.951331324 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 54.47740000000001 | RDKit |
