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Molecule
N-[4-[[(2-Cyanoethyl)Thio]Methyl]-2-Thiazolyl]Guanidine
CAS: 76823-93-3 · C8H11N5S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76823-93-3
- Molecular Formula
- C8H11N5S2
- Molecular Mass
- 241.35 g/mol
Identifiers
CAS Registry Number
76823-93-3
SMILES
N#CCCSCc1csc(NC(=N)N)n1
InChI Key
FSKYYRZENXOYAP-UHFFFAOYSA-N
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)
Names and Synonyms
- N-[4-[[(2-Cyanoethyl)Thio]Methyl]-2-Thiazolyl]Guanidine Synonym
- Guanidine, N-[4-[[(2-cyanoethyl)thio]methyl]-2-thiazolyl]- Synonym
- Guanidine, [4-[[(2-cyanoethyl)thio]methyl]-2-thiazolyl]- Synonym
- N-[4-[[(2-Cyanoethyl)thio]methyl]-2-thiazolyl]guanidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.35 g/mol | CAS Common Chemistry |
| 241.345 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 |
| 99.71 Ų | chempirical lib | |
| LogP | 1.5953499999999998 | RDKit |
| 1.5953 | RDKit | |
| Molar Refractivity | 64.04280000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 241.04558735199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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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MW = 241.35 g/mol. Edit any field — others recompute live.
