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Irgarol
CAS: 28159-98-0 | C11H19N5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28159-98-0
Molecular Formula:
C11H19N5S
Molecular Mass:
253.38 g/mol
Names and Synonyms:
Irgarol
1,3,5-Triazine-2,4-diamine, N2-cyclopropyl-N4-(1,1-dimethylethyl)-6-(methylthio)-
s-Triazine, 2-(tert-butylamino)-4-(cyclopropylamino)-6-(methylthio)-
1,3,5-Triazine-2,4-diamine, N-cyclopropyl-N′-(1,1-dimethylethyl)-6-(methylthio)-
N2-Cyclopropyl-N4-(1,1-dimethylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine
2-(Methylthio)-4-(tert-butylamino)-6-(cyclopropylamino)-s-triazine
2-(tert-Butylamino)-4-(cyclopropylamino)-6-(methylthio)-1,3,5-triazine
Irgarol 1051
Irgarol 1071
Irgarol
Irgaguard A 2000
Cybutrin
Nuocide 1051
N-Cyclopropyl-N′-(1,1-dimethylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine
Microban Additive IA 1
Cybutryne
Irgaguard D 1071
2-Methylthio-4-tert-butylamino-6-cyclopropylamino-[1,3,5]triazine
2-Methylthio-4-t-butylamino-6-cyclopropylamino-s-triazine
DP 2159
SanAlga 1907
2-(tert-Butylamino)-4-(cyclopropylamino)-6-(methylthio)-s-triazine
2-N-tert-Butyl-4-N-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
Identifiers:
SMILES:
CSc1nc(=NC2CC2)nc(NC(C)(C)C)[nH]1
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)
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 | 253.38 g/mol | CAS Common Chemistry |
| 253.375 g/mol | RDKit | |
| 253.13611660799998 g/mol | RDKit | |
| 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 |
| LogP | 1.8000999999999998 | RDKit |
| Molar Refractivity | 70.12440000000002 | RDKit |
