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2-Aminothiazole
CAS: 96-50-4 | C3H4N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-50-4
Molecular Formula:
C3H4N2S
Molecular Weight:
100.14600000000002 g/mol
Names and Synonyms:
2-Aminothiazole
1,3-Thiazol-2-amine
NSC 1900
2-Amino-1,3-thiazole
2-Thiazolylamine
Basedol
2-Aminothiazole
Aminothiazole
Abadole
Abadol
4-Thiazoline, 2-imino-
Thiazole, 2-amino-
2-Thiazolamine
Identifiers:
SMILES:
N=c1[nH]ccs1
InChI:
InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
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 | 100.14600000000002 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 100.009519128 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 6 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 39.64 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 0.5556700000000001 | RDKit |
molecular_mass | 100.15 g/mol | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/2-Aminothiazole None | Legacy Database |
cas-boiling-point | 140 °C @ Press: 12 Torr None | Legacy Database |
cas-canonical-smile | N=1C=CSC1N None | Legacy Database |
cas-inchi | InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5) None | Legacy Database |
cas-inchi-key | InChIKey=RAIPHJJURHTUIC-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 93 °C None | Legacy Database |
cas-name | 2-Aminothiazole None | Legacy Database |
wikipedia-name | 2-Aminothiazole None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 24.5244 | RDKit |