Back to Search
Molecule
5-[(Phenylmethyl)Thio]-1,3,4-Thiadiazol-2-Amine
CAS: 25660-71-3 · C9H9N3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 25660-71-3
- Molecular Formula
- C9H9N3S2
- Molecular Mass
- 223.33 g/mol
Identifiers
CAS Registry Number
25660-71-3
SMILES
N=c1[nH]nc(SCc2ccccc2)s1
InChI Key
BHIGBGKIAJJBGD-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N3S2/c10-8-11-12-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
Names and Synonyms
- 5-[(Phenylmethyl)Thio]-1,3,4-Thiadiazol-2-Amine Synonym
- 1,3,4-Thiadiazol-2-amine, 5-[(phenylmethyl)thio]- Synonym
- 1,3,4-Thiadiazole, 2-amino-5-(benzylthio)- Synonym
- 5-[(Phenylmethyl)thio]-1,3,4-thiadiazol-2-amine Synonym
- 2-Amino-5-benzylthio-1,3,4-thiadiazole Synonym
- 2-Amino-5-benzylthio-1,2,4-thiadiazol Synonym
- 2-Amino-5-benzylmercapto-1,3,4-thiadiazole Synonym
- NSC 204491 Synonym
- 5-Benzylsulfanyl-2-amino-1,3,4-thiadiazole Synonym
- 5-Amino-2-(benzylthio)-1,3,4-thiadiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.33 g/mol | CAS Common Chemistry |
| 223.32600000000005 g/mol | RDKit | |
| 223.326 g/mol | RDKit | |
| 223.312 g/mol | chempirical lib | |
| Canonical SMILES | N=1N=C(SC1SCC=2C=CC=CC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N3S2/c10-8-11-12-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BHIGBGKIAJJBGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 5-[(Phenylmethyl)thio]-1,3,4-thiadiazol-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 2.2429699999999997 | RDKit |
| 2.243 | RDKit | |
| Molar Refractivity | 58.322400000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 223.023789288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 223.33 g/mol. Edit any field — others recompute live.
