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Molecule
Irgarol
CAS: 28159-98-0 · C11H19N5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28159-98-0
- Molecular Formula
- C11H19N5S
- Molecular Mass
- 253.38 g/mol
Identifiers
CAS Registry Number
28159-98-0
SMILES
CSc1nc(=NC2CC2)nc(NC(C)(C)C)[nH]1
InChI Key
HDHLIWCXDDZUFH-UHFFFAOYSA-N
InChI
InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
Names and Synonyms
- Irgarol Common Name
- 1,3,5-Triazine-2,4-diamine, N2-cyclopropyl-N4-(1,1-dimethylethyl)-6-(methylthio)- Synonym
- s-Triazine, 2-(tert-butylamino)-4-(cyclopropylamino)-6-(methylthio)- Synonym
- 1,3,5-Triazine-2,4-diamine, N-cyclopropyl-N′-(1,1-dimethylethyl)-6-(methylthio)- Synonym
- N2-Cyclopropyl-N4-(1,1-dimethylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine Synonym
- 2-(Methylthio)-4-(tert-butylamino)-6-(cyclopropylamino)-s-triazine Synonym
- 2-(tert-Butylamino)-4-(cyclopropylamino)-6-(methylthio)-1,3,5-triazine Synonym
- Irgarol 1051 Synonym
- Irgarol 1071 Synonym
- Irgarol Synonym
- Irgaguard A 2000 Synonym
- Cybutrin Synonym
- Nuocide 1051 Synonym
- N-Cyclopropyl-N′-(1,1-dimethylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine Synonym
- Microban Additive IA 1 Synonym
- Cybutryne Synonym
- Irgaguard D 1071 Synonym
- 2-Methylthio-4-tert-butylamino-6-cyclopropylamino-[1,3,5]triazine Synonym
- 2-Methylthio-4-t-butylamino-6-cyclopropylamino-s-triazine Synonym
- DP 2159 Synonym
- SanAlga 1907 Synonym
- 2-(tert-Butylamino)-4-(cyclopropylamino)-6-(methylthio)-s-triazine Synonym
- 2-N-tert-Butyl-4-N-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.38 g/mol | CAS Common Chemistry |
| 253.375 g/mol | RDKit | |
| 254.253 g/mol | chempirical lib | |
| Canonical SMILES | N=1C(=NC(=NC1NC2CC2)NC(C)(C)C)SC | CAS Common Chemistry |
| InChI | InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=HDHLIWCXDDZUFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Irgarol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.96000000000001 Ų | RDKit |
| 65.96 Ų | RDKit | |
| 61.14 Ų | chempirical lib | |
| LogP | 1.8000999999999998 | RDKit |
| 1.8001 | RDKit | |
| Molar Refractivity | 70.12440000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.8 | chempirical lib | |
| Exact Mass | 253.13611660799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
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MW = 253.38 g/mol. Edit any field — others recompute live.
