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Molecule
4-Isothiocyanatobenzenamine
CAS: 15191-25-0 · C7H6N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15191-25-0
- Molecular Formula
- C7H6N2S
- Molecular Mass
- 150.21 g/mol
Identifiers
CAS Registry Number
15191-25-0
SMILES
Nc1ccc(N=C=S)cc1
InChI Key
SBABYCHYIKHAAW-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2S/c8-6-1-3-7(4-2-6)9-5-10/h1-4H,8H2
Names and Synonyms
- 4-Isothiocyanatobenzenamine Synonym
- 4-Rhodananiline Synonym
- Benzenamine, 4-isothiocyanato- Synonym
- Isothiocyanic acid, p-aminophenyl ester Synonym
- Aniline, p-isothiocyanato- Synonym
- 4-Isothiocyanatobenzenamine Synonym
- p-Aminophenyl isothiocyanate 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 | |
| 150.199 g/mol | chempirical lib | |
| Canonical SMILES | S=C=NC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2S/c8-6-1-3-7(4-2-6)9-5-10/h1-4H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SBABYCHYIKHAAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Isothiocyanatobenzenamine | 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 | 38.379999999999995 Ų | RDKit |
| 38.38 Ų | RDKit | |
| LogP | 2.0031 | RDKit |
| Molar Refractivity | 45.54040000000001 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 150.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2S.
