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3-(1-Methylethyl)-1,2,4-Thiadiazol-5-Amine
CAS: 32039-21-7 | C5H9N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32039-21-7
Molecular Formula:
C5H9N3S
Molecular Weight:
143.215 g/mol
Names and Synonyms:
3-(1-Methylethyl)-1,2,4-Thiadiazol-5-Amine
3-(Propan-2-yl)-1,2,4-thiadiazol-5-amine
3-Isopropyl-1,2,4-thiadiazol-5-amine
5-Amino-3-isopropyl-1,2,4-thiadiazole
3-Isopropyl-5-amino-1,2,4-thiadiazole
3-(1-Methylethyl)-1,2,4-thiadiazol-5-amine
1,2,4-Thiadiazole, 5-amino-3-isopropyl-
1,2,4-Thiadiazol-5-amine, 3-(1-methylethyl)-
Identifiers:
SMILES:
CC(C)c1nc(=N)s[nH]1
InChI:
InChI=1S/C5H9N3S/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H2,6,7,8)
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 |
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200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 143.215 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 143.051718288 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 3 count | RDKit |
Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 52.53 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.0740699999999999 | RDKit |
molecular_mass | 143.22 g/mol | Legacy Database |
cas-canonical-smile | N=1SC(=NC1C(C)C)N None | Legacy Database |
cas-inchi | InChI=1S/C5H9N3S/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H2,6,7,8) None | Legacy Database |
cas-inchi-key | InChIKey=LSGLMPMOLFSULL-UHFFFAOYSA-N None | Legacy Database |
cas-name | 3-(1-Methylethyl)-1,2,4-thiadiazol-5-amine None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 36.40839999999999 | RDKit |