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2-Amino-6-Benzothiazolyl Thiocyanate
CAS: 7170-77-6 | C8H5N3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7170-77-6
Molecular Formula:
C8H5N3S2
Molecular Mass:
207.28 g/mol
Names and Synonyms:
2-Amino-6-Benzothiazolyl Thiocyanate
Thiocyanic acid, 2-amino-6-benzothiazolyl ester
2-Amino-6-benzothiazolyl thiocyanate
2-Amino-6-thiocyanatobenzothiazole
NSC 327380
2-Amino-6-thiocyanato-1,3-benzothiazole
[(2-Amino-1,3-benzothiazol-6-yl)sulfanyl]formonitrile
Identifiers:
SMILES:
N#CSc1ccc2[nH]c(=N)sc2c1
InChI:
InChI=1S/C8H5N3S2/c9-4-12-5-1-2-6-7(3-5)13-8(10)11-6/h1-3H,(H2,10,11)
Key Properties
Melting Point
198 °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 | 207.28 g/mol | CAS Common Chemistry |
| 207.28300000000002 g/mol | RDKit | |
| 206.99248916 g/mol | RDKit | |
| Canonical SMILES | N#CSC=1C=CC=2N=C(SC2C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H5N3S2/c9-4-12-5-1-2-6-7(3-5)13-8(10)11-6/h1-3H,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FVNSRFMQXKMHTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198 °C | CAS Common Chemistry |
| Name | 2-Amino-6-benzothiazolyl thiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.43 Ų | RDKit |
| LogP | 2.28205 | RDKit |
| Molar Refractivity | 53.500400000000006 | RDKit |
