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3-[(Aminoiminomethyl)Thio]Propanoic Acid
CAS: 5398-29-8 | C4H8N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5398-29-8
Molecular Formula:
C4H8N2O2S
Molecular Weight:
148.187 g/mol
Names and Synonyms:
3-[(Aminoiminomethyl)Thio]Propanoic Acid
Propanoic acid, 3-[(aminoiminomethyl)thio]-
Propionic acid, 3-(amidinothio)-
3-[(Aminoiminomethyl)thio]propanoic acid
β-Isothiureidopropionic acid
3-(Amidinothio)propionic acid
NSC 4453
ATPN
Identifiers:
SMILES:
N=C(N)SCCC(=O)O
InChI:
InChI=1S/C4H8N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H2,(H3,5,6)(H,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 |
|---|
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.19 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)CCSC(=N)N None | Legacy Database |
| cas-inchi | InChI=1S/C4H8N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H2,(H3,5,6)(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=ICCLGNPZARKJKF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 183-184 °C None | Legacy Database |
| cas-name | 3-[(Aminoiminomethyl)thio]propanoic acid None | Legacy Database |
| LogP | 0.08776999999999985 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.187 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.030648496 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 | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 87.17 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.62490000000001 | RDKit |
