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Molecule
Rhodan
CAS: 2987-46-4 · C7H6N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2987-46-4
- Molecular Formula
- C7H6N2S
- Molecular Mass
- 150.21 g/mol
Identifiers
CAS Registry Number
2987-46-4
SMILES
N#CSc1ccc(N)cc1
InChI Key
NJYFRQQXXXRJHK-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,9H2
Names and Synonyms
- Rhodan Synonym
- p-(Thiocyano)aniline Synonym
- 4-Thiocyanoaniline Synonym
- 4-Aminophenyl thiocyanate Synonym
- NSC 227955 Synonym
- Rodethanil Synonym
- Thiocyanic acid, 4-aminophenyl ester Synonym
- Thiocyanic acid, p-aminophenyl ester Synonym
- Aniline, p-thiocyano- Synonym
- p-Rhodananiline Synonym
- p-Thiocyanatoaniline Synonym
- Rodan Synonym
- 1-Amino-4-thiocyanatobenzene Synonym
- Rhodan Synonym
- 4-Thiocyanatobenzenamine Synonym
- 4-Thiocyanatoaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.21 g/mol | CAS Common Chemistry |
| 150.20600000000002 g/mol | RDKit | |
| 150.206 g/mol | RDKit | |
| 152.092 g/mol | chempirical lib | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.37 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | N#CSC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NJYFRQQXXXRJHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57-57.5 °C | CAS Common Chemistry |
| Name | Rhodan | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 1.84198 | RDKit |
| 1.842 | RDKit | |
| Molar Refractivity | 42.32440000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 150.025169192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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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Quick conversion
MW = 150.21 g/mol; density = 1.370 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2S.
