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N-[4-[[(2-Cyanoethyl)Thio]Methyl]-2-Thiazolyl]Guanidine
CAS: 76823-93-3 | C8H11N5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76823-93-3
Molecular Formula:
C8H11N5S2
Molecular Mass:
241.35 g/mol
Names and Synonyms:
N-[4-[[(2-Cyanoethyl)Thio]Methyl]-2-Thiazolyl]Guanidine
Guanidine, N-[4-[[(2-cyanoethyl)thio]methyl]-2-thiazolyl]-
Guanidine, [4-[[(2-cyanoethyl)thio]methyl]-2-thiazolyl]-
N-[4-[[(2-Cyanoethyl)thio]methyl]-2-thiazolyl]guanidine
Identifiers:
SMILES:
N#CCCSCc1csc(NC(=N)N)n1
InChI:
InChI=1S/C8H11N5S2/c9-2-1-3-14-4-6-5-15-8(12-6)13-7(10)11/h5H,1,3-4H2,(H4,10,11,12,13)
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 | 241.35 g/mol | CAS Common Chemistry |
| 241.345 g/mol | RDKit | |
| 241.04558735199998 g/mol | RDKit | |
| Canonical SMILES | N#CCCSCC=1N=C(SC1)NC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N5S2/c9-2-1-3-14-4-6-5-15-8(12-6)13-7(10)11/h5H,1,3-4H2,(H4,10,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FSKYYRZENXOYAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[4-[[(2-Cyanoethyl)thio]methyl]-2-thiazolyl]guanidine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.58 Ų | RDKit |
| LogP | 1.5953499999999998 | RDKit |
| Molar Refractivity | 64.04280000000001 | RDKit |
